SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi CCMSLIB00005885092 442 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.997823 37699000.0 0 0.586615 7 0.000106812 182.081 1 temp/spectra_filtered.mgf442 1 Tyrosine - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1 60-18-4 N/A N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-N OUYCCCASQSFEME Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885092 CCMSLIB00005885031 633 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.997068 230200000.0 0 0.64311 6 0.000106812 166.086 1 temp/spectra_filtered.mgf633 1 Phenylalanine - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885031 CCMSLIB00005884408 935 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.996029 505200.0 0 1.03278 8 0.000198364 192.069 1 temp/spectra_filtered.mgf935 1 N-ACETYL-DL-METHIONINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 192.069 0.0 1 1115-47-5 N/A CSCCC(NC(C)=O)C(O)=O InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) N/A 1 Positive GNPS-LIBRARY 192.069 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H13NO3S XUYPXLNMDZIRQH-UHFFFAOYSA-N XUYPXLNMDZIRQH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884408 CCMSLIB00005885074 224 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.993861 48710000.0 0 2.06116 6 0.000305176 148.06 1 temp/spectra_filtered.mgf224 1 Glutamate - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 148.06 0.0 1 56-86-0 N/A N[C@@H](CCC(O)=O)C(O)=O InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 N/A 1 Positive GNPS-LIBRARY 148.06 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885074 CCMSLIB00000222459 874 spectra_filtered.mgf MASSBANK.mgf 0.991609 13134000.0 0 4.38946 8 0.000900269 205.097 1 temp/spectra_filtered.mgf874 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1 N/A N/A C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 N/A 3 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222459 CCMSLIB00005884402 80 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.988918 42420000.0 0 0.0 7 0.0 203.223 1 temp/spectra_filtered.mgf80 1 SPERMINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 203.223 0.0 1 306-67-2 N/A NCCCNCCCCNCCCN InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 N/A 1 Positive GNPS-LIBRARY 203.223 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H26N4 PFNFFQXMRSDOHW-UHFFFAOYSA-N PFNFFQXMRSDOHW Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884402 CCMSLIB00005883809 214 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.98867 135800000.0 0 1.50188 5 0.000198364 132.077 1 temp/spectra_filtered.mgf214 1 CREATINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 132.077 0.0 1 57-00-1 N/A CN(CC(O)=O)C(N)=N InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) N/A 1 Positive GNPS-LIBRARY 132.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9N3O2 CVSVTCORWBXHQV-UHFFFAOYSA-N CVSVTCORWBXHQV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883809 CCMSLIB00005883223 2032 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.987405 5854000.0 0 0.95323 7 0.000198364 208.097 1 temp/spectra_filtered.mgf2032 1 N-ACETYL-L-PHENYLALANINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 208.097 0.0 1 2018-61-3 N/A CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 N/A 1 Positive GNPS-LIBRARY 208.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H13NO3 CBQJSKKFNMDLON-JTQLQIEISA-N CBQJSKKFNMDLON Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883223 CCMSLIB00000577911 240 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.986384 11280000.0 0 29.5898 5 0.00349426 118.087 1 temp/spectra_filtered.mgf240 1 L-VALINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 118.09 117.079 0 72-18-4 6287 O=C(O)C(N)C(C)C InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) N/A 1 Positive GNPS-EMBL-MCF 118.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2 KZSNJWFQEVHDMF-UHFFFAOYSA-N KZSNJWFQEVHDMF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577911 CCMSLIB00003136583 5581 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.985773 3941500.0 0 2.72842 7 0.0020752 760.584 1 temp/spectra_filtered.mgf5581 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00005883820 383 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.985371 20695000.0 0 1.39644 4 0.000396729 284.099 1 temp/spectra_filtered.mgf383 1 GUANOSINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 284.099 0.0 1 118-00-3 N/A NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 N/A 1 Positive GNPS-LIBRARY 284.099 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O5 NYHBQMYGNKIUIF-UUOKFMHZSA-N NYHBQMYGNKIUIF N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883820 CCMSLIB00005883664 600 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.984375 119180000.0 0 1.13411 5 0.000305176 269.088 1 temp/spectra_filtered.mgf600 1 INOSINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 269.088 0.0 1 58-63-9 N/A OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 N/A 1 Positive GNPS-LIBRARY 269.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O5 UGQMRVRMYYASKQ-KQYNXXCUSA-N UGQMRVRMYYASKQ N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883664 CCMSLIB00005884997 309 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.982554 23200000.0 0 2.03372 6 0.000305176 150.058 1 temp/spectra_filtered.mgf309 1 Methionine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 150.058 0.0 1 63-68-3 N/A CSCC[C@H](N)C(O)=O InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 N/A 1 Positive GNPS-LIBRARY 150.058 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N FFEARJCKVFRZRR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884997 CCMSLIB00005884701 536 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.982303 39950000.0 0 3.81078 5 0.000396729 104.107 1 temp/spectra_filtered.mgf536 1 4-AMINOBUTANOATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 104.107 0.0 1 13031-60-2 N/A NCCCC(O)=O InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) N/A 1 Positive GNPS-LIBRARY 104.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884701 CCMSLIB00000578034 816 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.980218 204500.0 0 9.60364 5 0.000999451 104.071 1 temp/spectra_filtered.mgf816 1 4-AMINOBUTANOATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 104.07 103.063 0 5959-35-3 119 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) N/A 1 Positive GNPS-EMBL-MCF 104.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578034 CCMSLIB00003138390 4722 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.979986 9394000.0 0 3.04941 8 0.00231934 760.584 1 temp/spectra_filtered.mgf4722 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 760.586 759.578 1 26853316 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138390 CCMSLIB00000578034 532 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.97925 671300.0 0 9.60364 5 0.000999451 104.071 1 temp/spectra_filtered.mgf532 1 4-AMINOBUTANOATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 104.07 103.063 0 5959-35-3 119 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) N/A 1 Positive GNPS-EMBL-MCF 104.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578034 CCMSLIB00003136331 4114 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.97666 5180000.0 0 0.68219 6 0.000213623 313.143 1 temp/spectra_filtered.mgf4114 1 Spectral Match to Benzyl butyl phthalate from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 313.143 312.136 1 85687 N/A CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2 InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 N/A 3 Positive GNPS-NIST14-MATCHES 313.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H20O4 IRIAEXORFWYRCZ-UHFFFAOYSA-N IRIAEXORFWYRCZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136331 CCMSLIB00003134505 5633 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.975816 1940600.0 0 2.16033 5 0.00158691 734.568 1 temp/spectra_filtered.mgf5633 1 Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 734.57 733.562 1 76343221 N/A CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.57 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A TYAQXZHDAGZOEO-KXQOOQHDSA-N TYAQXZHDAGZOEO Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134505 CCMSLIB00005773092 2709 spectra_filtered.mgf MASSBANK.mgf 0.975682 20846000.0 0 2.73999 5 0.000701904 256.169 1 temp/spectra_filtered.mgf2709 1 Massbank:AU267102 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI qTof Isolated Massbank Massbank M+H 256.17 0.0 1 58-73-1 N/A CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 N/A 3 Positive MASSBANK 256.17 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005773092 CCMSLIB00006126983 3308 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.975675 4349000.0 0 0.220497 6 9.15527e-05 415.211 1 temp/spectra_filtered.mgf3308 1 Austinoneol LC-ESI Orbitrap Lysate Taicia Fill Daniel Yuri M+H 415.211 414.204 1 CC1=C2CC3(C(C(=O)C(C3=C)(C2(CCC14C=CC(=O)OC4(C)C)C)C(=O)OC)O)C InChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m1/s1 3 Positive GNPS-LIBRARY 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 RVCGYSNUNXICAF-UHFFFAOYSA-N RVCGYSNUNXICAF Organoheterocyclic compounds Pyrans Pyranones and derivatives Meroterpenoids Tetraketide meroterpenoids Polyketides|Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006126983 CCMSLIB00000479624 223 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.974514 80350000.0 0 25.21 5 0.00370789 147.076 1 temp/spectra_filtered.mgf223 1 Glutamine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 147.08 146.069 1 56-85-9 5961 N/A """InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1""" ZDXPYRJPNDTMRX-VKHMYHEASA-N 1 Positive GNPS-EMBL-MCF 147.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479624 CCMSLIB00005883731 954 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.97444 1393800.0 0 1.63799 7 0.000488281 298.096 1 temp/spectra_filtered.mgf954 1 METHYLTHIOADENOSINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 298.097 0.0 1 2457-80-9 N/A CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 N/A 1 Positive GNPS-LIBRARY 298.097 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H15N5O3S WUUGFSXJNOTRMR-IOSLPCCCSA-N WUUGFSXJNOTRMR Nucleosides, nucleotides, and analogues 5'-deoxyribonucleosides 5'-deoxy-5'-thionucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883731 CCMSLIB00003138795 7063 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.973058 7595000.0 0 2.09198 7 0.00158691 758.567 1 temp/spectra_filtered.mgf7063 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00005884989 277 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.973006 17110000.0 0 0.52327 7 0.000106812 204.123 1 temp/spectra_filtered.mgf277 1 Acetylcarnitine - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 204.123 0.0 1 3040-38-8 N/A CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1 N/A 1 Positive GNPS-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A RDHQFKQIGNGIED-MRVPVSSYSA-O RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884989 CCMSLIB00000479722 639 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.971852 134670000.0 0 61.3308 4 0.00810242 132.102 1 temp/spectra_filtered.mgf639 1 Norleucine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 132.11 131.095 1 327-57-1 21236 N/A """InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)""" LRQKBLKVPFOOQJ-UHFFFAOYSA-N 1 Positive GNPS-EMBL-MCF 132.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold Non-canonical amino acid[Chemical Family] N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479722 CCMSLIB00003135619 3291 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.970957 1564900.0 0 0.642903 11 0.000213623 332.279 1 temp/spectra_filtered.mgf3291 1 Spectral Match to Decynediol, tetramethyl, di(2-hydroxyethyl) ether from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+NH4 332.279 314.246 1 25597335 N/A CC(C)CC(C)(C#CC(C)(CC(C)C)OCCO)OCCO InChI=1S/C18H34O4/c1-15(2)13-17(5,21-11-9-19)7-8-18(6,14-16(3)4)22-12-10-20/h15-16,19-20H,9-14H2,1-6H3 N/A 3 Positive GNPS-NIST14-MATCHES 332.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A JIMHRFRMUJZRFD-UHFFFAOYSA-N JIMHRFRMUJZRFD Organic oxygen compounds Organooxygen compounds Carbonyl compounds N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135619 CCMSLIB00003138795 5570 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.970705 2272900.0 0 9.17255 7 0.00695801 758.562 1 temp/spectra_filtered.mgf5570 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00003136641 4680 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.970351 3074400.0 0 5.23463 6 0.00384521 734.568 1 temp/spectra_filtered.mgf4680 1 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter C. Dorrestein Data deposited by negarg M+H 734.572 733.562 1 20664022 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.572 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A MZWGYEJOZNRLQE-KXQOOQHDSA-N MZWGYEJOZNRLQE Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136641 CCMSLIB00003135444 4813 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.970257 3520100.0 0 1.08632 5 0.000854492 786.596 1 temp/spectra_filtered.mgf4813 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003134726 2896 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.970245 644000000.0 0 0.329101 13 9.15527e-05 278.19 1 temp/spectra_filtered.mgf2896 1 Spectral Match to Amitriptyline from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 278.19 277.183 1 50486 N/A CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 278.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134726 CCMSLIB00000578034 881 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.9701 157900.0 0 9.60364 5 0.000999451 104.071 1 temp/spectra_filtered.mgf881 1 4-AMINOBUTANOATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 104.07 103.063 0 5959-35-3 119 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) N/A 1 Positive GNPS-EMBL-MCF 104.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578034 CCMSLIB00003138169 2114 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.969365 56530000.0 0 1.39193 6 0.000396729 285.02 1 temp/spectra_filtered.mgf2114 1 Spectral Match to Sulfachloropyridazine from NIST14 ESI QQQ Isolated Data from Chris Turck Data deposited by fevargas M+H 285.02 284.013 1 80320 N/A C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) N/A 3 Positive GNPS-NIST14-MATCHES 285.02 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H9ClN4O2S XOXHILFPRYWFOD-UHFFFAOYSA-N XOXHILFPRYWFOD Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138169 CCMSLIB00003136583 5321 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.968072 14027000.0 0 2.88891 5 0.00219727 760.584 1 temp/spectra_filtered.mgf5321 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00005883790 819 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.966856 533400.0 0 1.19435 5 0.000198364 166.086 1 temp/spectra_filtered.mgf819 1 L-PHENYLALANINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883790 CCMSLIB00012268882 3721 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.966526 4259000.0 0 1.14224 5 0.000305176 267.172 1 temp/spectra_filtered.mgf3721 1 Tetradecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+K]+ 267.172 228.209 1 N/A N/A CCCCCCCCCCCCCC(=O)O """InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)""" TUNFSRHWOTWDNC-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 267.172 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-N TUNFSRHWOTWDNC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268882 CCMSLIB00003134505 5225 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.965942 9345000.0 0 2.32651 4 0.00170898 734.568 1 temp/spectra_filtered.mgf5225 1 Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 734.57 733.562 1 76343221 N/A CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.57 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A TYAQXZHDAGZOEO-KXQOOQHDSA-N TYAQXZHDAGZOEO Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134505 CCMSLIB00003134558 5586 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.965677 1660500.0 0 8.63503 6 0.0067749 784.577 1 temp/spectra_filtered.mgf5586 1 Spectral Match to Arachidonoylthio-PC from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 784.584 783.56 1 146797822 N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 784.584 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YDSCLGYBUIDZNF-WWBBCYQPSA-N YDSCLGYBUIDZNF Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134558 CCMSLIB00000578034 703 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.965553 207200.0 0 9.60364 5 0.000999451 104.071 1 temp/spectra_filtered.mgf703 1 4-AMINOBUTANOATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 104.07 103.063 0 5959-35-3 119 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) N/A 1 Positive GNPS-EMBL-MCF 104.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578034 CCMSLIB00005885049 716 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.965367 581700.0 0 0.394362 6 9.15527e-05 232.154 1 temp/spectra_filtered.mgf716 1 Butyrylcarnitine - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 232.154 0.0 1 25576-40-3 N/A CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 N/A 1 Positive GNPS-LIBRARY 232.154 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A QWYFHHGCZUCMBN-SECBINFHSA-N QWYFHHGCZUCMBN Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885049 CCMSLIB00006678473 1017 spectra_filtered.mgf MONA.mgf 0.965025 144900.0 0 0.0 4 0.0 104.071 1 temp/spectra_filtered.mgf1017 1 4-AMINOBUTANOIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038736 M+H 104.071 0.0 1 N/A N/A C(CC(=O)O)CN """InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)""" N/A 3 positive MONA 104.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678473 CCMSLIB00003137228 1908 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.964731 70840000.0 0 1.46378 5 0.000396729 271.031 1 temp/spectra_filtered.mgf1908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from System Wide MS course Data deposited by daniel M+H 271.031 270.025 1 144821 N/A CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13) N/A 3 Positive GNPS-NIST14-MATCHES 271.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137228 CCMSLIB00003138795 4864 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.964098 9141000.0 0 9.73577 7 0.00738525 758.562 1 temp/spectra_filtered.mgf4864 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00005884204 283 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.963944 10249000.0 0 0.876765 4 0.000305176 348.07 1 temp/spectra_filtered.mgf283 1 ADENOSINE 5'-MONOPHOSPHATE - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 348.07 0.0 1 4578-31-8 N/A NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 N/A 1 Positive GNPS-LIBRARY 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884204 CCMSLIB00003136665 438 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.963487 3958000.0 0 2.82764 9 0.00131226 464.081 1 temp/spectra_filtered.mgf438 1 Spectral Match to Adenylosuccinic acid from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 464.082 463.074 1 19046787 N/A C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 464.082 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H18N5O11P OFBHPPMPBOJXRT-VWJPMABRSA-N OFBHPPMPBOJXRT Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136665 CCMSLIB00005883790 769 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.961788 427000.0 0 1.19435 5 0.000198364 166.086 1 temp/spectra_filtered.mgf769 1 L-PHENYLALANINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883790 CCMSLIB00005883790 934 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.961093 608500.0 0 0.64311 5 0.000106812 166.086 1 temp/spectra_filtered.mgf934 1 L-PHENYLALANINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883790 CCMSLIB00003135073 6425 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.960835 1503700.0 0 2.09198 5 0.00158691 758.567 1 temp/spectra_filtered.mgf6425 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from James McKerrow Data deposited by daniel M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135073 CCMSLIB00003140236 7059 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.960741 3092700.0 0 7.00137 6 0.00549316 784.578 1 temp/spectra_filtered.mgf7059 1 Spectral Match to Arachidonoylthio-PC from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 784.584 783.56 1 146797822 N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 784.584 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YDSCLGYBUIDZNF-WWBBCYQPSA-N YDSCLGYBUIDZNF Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140236 CCMSLIB00003135444 5261 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.960644 5869600.0 0 0.465564 5 0.000366211 786.597 1 temp/spectra_filtered.mgf5261 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00005884131 510 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.960145 1165200.0 0 1.39162 8 0.000396729 285.083 1 temp/spectra_filtered.mgf510 1 XANTHOSINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 285.083 0.0 1 5968-90-1 N/A OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 N/A 1 Positive GNPS-LIBRARY 285.083 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N4O6 UBORTCNDUKBEOP-UUOKFMHZSA-N UBORTCNDUKBEOP N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884131 CCMSLIB00010066960 5171 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.960145 2646500.0 0 2.41936 8 0.00177002 731.605 1 temp/spectra_filtered.mgf5171 1 SM(d18:1/18:0); [M+H]+ C41H84N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 731.607 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 731.607 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066960 CCMSLIB00000578020 654 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.959745 12440000.0 0 10.398 11 0.00228882 220.118 1 temp/spectra_filtered.mgf654 1 D-PANTOTHENIC ACID LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 220.12 219.111 0 137-08-6 6613 C(CCNC([C@H](O)C(C)(C)CO)=O)(=O)O InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 N/A 1 Positive GNPS-EMBL-MCF 220.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578020 CCMSLIB00003135444 5572 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.95948 2043900.0 0 0.38797 5 0.000305176 786.597 1 temp/spectra_filtered.mgf5572 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00010066960 4996 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.957598 2146800.0 0 3.67075 5 0.00268555 731.604 1 temp/spectra_filtered.mgf4996 1 SM(d18:1/18:0); [M+H]+ C41H84N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 731.607 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 731.607 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066960 CCMSLIB00003136123 7064 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.95757 2229000.0 0 2.65889 6 0.00195312 734.566 1 temp/spectra_filtered.mgf7064 1 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 734.564 733.562 1 20664022 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.564 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A MZWGYEJOZNRLQE-KXQOOQHDSA-N MZWGYEJOZNRLQE Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136123 CCMSLIB00003137830 5790 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.957278 4649000.0 0 0.779934 8 0.000305176 391.284 1 temp/spectra_filtered.mgf5790 1 Spectral Match to Bis(2-ethylhexyl) phthalate from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 391.284 390.277 1 117817 N/A CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 N/A 3 Positive GNPS-NIST14-MATCHES 391.284 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 BJQHLKABXJIVAM-UHFFFAOYSA-N BJQHLKABXJIVAM Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137830 CCMSLIB00010094423 5300 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.957077 3042900.0 0 3.1732 6 0.00250244 788.615 1 temp/spectra_filtered.mgf5300 1 PC(18:0/18:1); [M+H]+ C44H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 788.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 788.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094423 CCMSLIB00006679788 302 spectra_filtered.mgf MONA.mgf 0.957066 50450000.0 0 1.21339 7 0.000213623 176.055 1 temp/spectra_filtered.mgf302 1 N-ACETYL-ASPARTIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037145 M+H 176.055 0.0 1 N/A N/A C/C(=N/[C@@H](CC(=O)O)C(=O)O)/O """InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1""" N/A 3 positive MONA 176.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N OTCCIMWXFLJLIA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679788 CCMSLIB00012307907 1419 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.956219 1416500.0 0 0.97214 5 0.000198364 204.049 1 temp/spectra_filtered.mgf1419 1 4-(2-Aminoethyl)benzenesulfonyl fluoride ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 204.049 203.042 1 N/A N/A NCCc1ccc(S(=O)(=O)F)cc1 InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2 MGSKVZWGBWPBTF-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 204.049 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H10FNO2S MGSKVZWGBWPBTF-UHFFFAOYSA-N MGSKVZWGBWPBTF Benzenoids Benzene and substituted derivatives Phenethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012307907 CCMSLIB00012341220 1679 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.955486 170170000.0 0 1.09346 7 0.000305176 279.091 1 temp/spectra_filtered.mgf1679 1 sulfamethazine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 279.091 278.084 1 N/A N/A Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) ASWVTGNCAZCNNR-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 279.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012341220 CCMSLIB00003135060 4788 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.955201 3672500.0 0 2.18359 12 0.00177002 810.597 1 temp/spectra_filtered.mgf4788 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00012272175 2540 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.95518 1349200.0 0 1.27044 4 0.000198364 156.138 1 temp/spectra_filtered.mgf2540 1 IMAGABALIN LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 156.138 173.142 1 N/A N/A CCCC(C)CC(N)CC(=O)O """InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1""" JXEHXYFSIOYTAH-SFYZADRCSA-N 1 Positive PRIVATE-LIB 156.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H19NO2 JXEHXYFSIOYTAH-UHFFFAOYSA-N JXEHXYFSIOYTAH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Amino fatty acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272175 CCMSLIB00005884235 229 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.954722 2617000.0 0 1.07764 5 0.000198364 184.073 1 temp/spectra_filtered.mgf229 1 PHOSPHOCHOLINE CHLORIDE - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+ 184.073 0.0 1 72556-74-2 N/A C[N+](C)(C)CCOP(O)(O)=O InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1 N/A 1 Positive GNPS-LIBRARY 184.073 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A YHHSONZFOIEMCP-UHFFFAOYSA-O YHHSONZFOIEMCP Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884235 CCMSLIB00003136194 5576 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.953963 910400.0 0 0.249956 4 0.000183105 732.552 1 temp/spectra_filtered.mgf5576 1 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from James McKerrow Data deposited by daniel M+H 732.552 0.0 1 95896563 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 732.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136194 CCMSLIB00010090781 3671 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.953411 9708000.0 0 0.614852 7 0.000305176 496.34 1 temp/spectra_filtered.mgf3671 1 PC(0:0/16:0); [M+H]+ C24H51N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 496.34 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 496.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010090781 CCMSLIB00010084029 5383 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.953205 2184900.0 0 1.5615 6 0.00109863 703.574 1 temp/spectra_filtered.mgf5383 1 SM(d18:1/16:0); [M+H]+ C39H80N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 703.575 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 703.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084029 CCMSLIB00005885056 1110 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.952779 1281000.0 0 1.2397 7 0.000305176 246.17 1 temp/spectra_filtered.mgf1110 1 Isovalerylcarnitine - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 246.17 0.0 1 31023-24-2 N/A CC(C)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 N/A 1 Positive GNPS-LIBRARY 246.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A IGQBPDJNUXPEMT-UHFFFAOYSA-N IGQBPDJNUXPEMT Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885056 CCMSLIB00003135444 7075 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.952305 3760500.0 0 0.232782 5 0.000183105 786.597 1 temp/spectra_filtered.mgf7075 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00003138795 5344 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.952022 10752000.0 0 9.33347 7 0.00708008 758.562 1 temp/spectra_filtered.mgf5344 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Kevin Bush Data deposited by fevargas M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138795 CCMSLIB00006678851 468 spectra_filtered.mgf MONA.mgf 0.951756 979900.0 0 1.18002 4 0.000198364 168.102 1 temp/spectra_filtered.mgf468 1 3-METHOXYTYRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA038651 M+H 168.102 0.0 1 N/A N/A COC1=CC(=CC=C1O)CCN """InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3""" N/A 3 positive MONA 168.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13NO2 DIVQKHQLANKJQO-UHFFFAOYSA-N DIVQKHQLANKJQO Benzenoids Phenols Methoxyphenols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678851 CCMSLIB00006679654 222 spectra_filtered.mgf MONA.mgf 0.951443 8000000.0 0 1.8825 4 0.000305176 162.112 1 temp/spectra_filtered.mgf222 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1 N/A N/A C[N+](C)(C)C[C@@H](CC(=O)[O-])O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1""" N/A 3 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010092899 5530 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.950811 1357300.0 0 3.01841 4 0.00238037 788.615 1 temp/spectra_filtered.mgf5530 1 PC(18:0/18:1); [M+H]+ C44H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 788.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 788.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092899 CCMSLIB00004691586 3044 spectra_filtered.mgf MONA.mgf 0.950351 1091200.0 0 0.715836 14 0.000305176 426.321 1 temp/spectra_filtered.mgf3044 1 Cholic Acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000523 [M+NH4]+ 426.321 0.0 1 N/A N/A C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 N/A 3 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O5 BHQCQFFYRZLCQQ-OELDTZBJSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691586 CCMSLIB00003136583 7066 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.950325 4594400.0 0 5.61733 7 0.00427246 760.582 1 temp/spectra_filtered.mgf7066 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00003136956 5608 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.950121 2617500.0 0 1.35571 9 0.000793457 585.27 1 temp/spectra_filtered.mgf5608 1 Spectral Match to Bilirubin from METLIN LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 585.269 584.263 1 635-65-4 N/A CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\4/C(=C(C(=O)N4)C=C)C InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- N/A 3 Positive GNPS-NIST14-MATCHES 585.269 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C33H36N4O6 BPYKTIZUTYGOLE-IFADSCNNSA-N BPYKTIZUTYGOLE Organoheterocyclic compounds Tetrapyrroles and derivatives Bilirubins Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136956 CCMSLIB00003135060 7051 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.949731 1488800.0 0 5.57193 9 0.0045166 810.594 1 temp/spectra_filtered.mgf7051 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 810.599 0.0 1 90242345 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.599 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135060 CCMSLIB00003137321 2730 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.949595 159030000.0 0 1.86393 8 0.000579834 311.08 1 temp/spectra_filtered.mgf2730 1 Spectral Match to Sulfadimethoxine from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 311.081 310.074 1 122112 N/A COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) N/A 3 Positive GNPS-NIST14-MATCHES 311.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O4S ZZORFUFYDOWNEF-UHFFFAOYSA-N ZZORFUFYDOWNEF Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137321 CCMSLIB00004721602 3192 spectra_filtered.mgf MONA.mgf 0.949139 437400.0 0 2.13302 8 0.000610352 286.143 1 temp/spectra_filtered.mgf3192 1 PIPERINE N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028021 [M+H]+ 286.144 0.0 1 N/A N/A O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A 3 positive MONA 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004721602 CCMSLIB00010076324 3557 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.948421 4831800.0 0 1.40758 7 0.000732422 520.339 1 temp/spectra_filtered.mgf3557 1 PC(18:2/0:0); [M+H]+ C26H51N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 520.34 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 520.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010076324 CCMSLIB00003137311 571 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.948187 1396900.0 0 10.5974 7 0.00350952 331.164 1 temp/spectra_filtered.mgf571 1 Spectral Match to DL-Phenylalanine from NIST14 ESI qTof Isolated Data from Suryasarathi Dasgupta Data deposited by fevargas 2M+H 331.168 165.079 1 150301 N/A C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) N/A 3 Positive GNPS-NIST14-MATCHES 331.168 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137311 CCMSLIB00005464669 3430 spectra_filtered.mgf BILELIB19.mgf 0.94728 14898000.0 0 2.49408 4 0.00201416 807.573 1 temp/spectra_filtered.mgf3430 1 """(4R)-4-((5S,7R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid""" ESI qTof crude Dorrestein Emily Gentry 2M+Na 807.575 392.293 1 [H][C@@]1([C@H](O)C[C@H]2[C@]3(C)CCCC2)[C@@H]3C[C@H](O)[C@@]4(C)[C@H]1CC[C@@H]4[C@@H](CCC(O)=O)C """InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1""" N/A 1 Positive BILELIB19 807.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 ZHCAAZIHTDCFJX-QLEQUTGBSA-N ZHCAAZIHTDCFJX Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464669 CCMSLIB00012259844 4486 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.946758 212500.0 0 0.665214 7 0.000183105 275.258 1 temp/spectra_filtered.mgf4486 1 """2-ETHYL-1,3-HEXANEDIOL""" LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+H]+ 275.258 146.131 1 N/A N/A CCCC(O)C(CC)CO """InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3""" RWLALWYNXFYRGW-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 275.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H18O2 RWLALWYNXFYRGW-UHFFFAOYSA-N RWLALWYNXFYRGW Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012259844 CCMSLIB00010092899 4728 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.946736 1966900.0 0 3.56018 5 0.00280762 788.614 1 temp/spectra_filtered.mgf4728 1 PC(18:0/18:1); [M+H]+ C44H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 788.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 788.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092899 CCMSLIB00005885043 418 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.946429 3671000.0 0 2.30834 6 0.00050354 218.139 1 temp/spectra_filtered.mgf418 1 Propionylcarnitine - 20.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 218.139 0.0 1 17298-37-2 N/A CCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1 N/A 1 Positive GNPS-LIBRARY 218.139 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A UFAHZIUFPNSHSL-MRVPVSSYSA-O UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885043 CCMSLIB00010114581 3393 spectra_filtered.mgf BERKELEY-LAB.mgf 0.945312 1305000.0 0 2.11165 5 0.000411987 195.102 1 temp/spectra_filtered.mgf3393 1 """(1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.102 0.0 1 N/A N/A CC1C=CCC2C3COC(O3)C(=O)C12 """InChI=1S/C11H14O3/c1-6-3-2-4-7-8-5-13-11(14-8)10(12)9(6)7/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8-,9-,11-/m1/s1""" N/A 3 Positive BERKELEY-LAB 195.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O3 AQERSWBBCICMMF-UHFFFAOYSA-N AQERSWBBCICMMF N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114581 CCMSLIB00006678145 3698 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.945189 3069800.0 0 0.322177 7 0.000183105 568.339 1 temp/spectra_filtered.mgf3698 1 Lyso PC (22:6) LC-ESI Orbitrap Other S Ding Su Ding M+H 568.339 568.34 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 568.339 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678145 CCMSLIB00003135073 4393 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.94497 1182400.0 0 2.97705 4 0.0022583 758.567 1 temp/spectra_filtered.mgf4393 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from James McKerrow Data deposited by daniel M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135073 CCMSLIB00003138207 5700 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.944898 956100.0 0 2.93655 4 0.00238037 810.598 1 temp/spectra_filtered.mgf5700 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1 35418598 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138207 CCMSLIB00005884023 1361 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.944623 754400.0 0 2.03359 4 0.000396729 195.088 1 temp/spectra_filtered.mgf1361 1 CAFFEINE - 20.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 195.088 0.0 1 58-08-2 N/A CN1C=NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 N/A 1 Positive GNPS-LIBRARY 195.088 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884023 CCMSLIB00010066649 3727 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.943255 2817200.0 0 2.10323 8 0.00109863 522.355 1 temp/spectra_filtered.mgf3727 1 PC(0:0/18:1); [M+H]+ C26H53N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 522.356 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 522.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066649 CCMSLIB00003138854 5108 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.94246 15610000.0 0 2.26181 4 0.00177002 782.566 1 temp/spectra_filtered.mgf5108 1 Spectral Match to 1,2-Dilinoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 782.568 781.562 1 998061 N/A CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FVXDQWZBHIXIEJ-LNDKUQBDSA-N FVXDQWZBHIXIEJ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138854 CCMSLIB00003138740 5799 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.941983 1543000.0 0 1.63786 12 0.00128174 782.567 1 temp/spectra_filtered.mgf5799 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+Na 782.568 759.578 1 26853316 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138740 CCMSLIB00012258700 7021 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.941811 2945400.0 0 2.8398 7 0.000701904 247.166 1 temp/spectra_filtered.mgf7021 1 PD163167 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+NH4]+ 247.167 247.143 1 N/A N/A CCOc1nc(N)c2ncn(C3CCCC3)c2n1 """InChI=1S/C12H17N5O/c1-2-18-12-15-10(13)9-11(16-12)17(7-14-9)8-5-3-4-6-8/h7-8H,2-6H2,1H3,(H2,13,15,16)""" BKWSQZOTWOGDKT-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 247.167 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17N5O BKWSQZOTWOGDKT-UHFFFAOYSA-N BKWSQZOTWOGDKT N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012258700 CCMSLIB00003134558 5441 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.940832 3960300.0 0 7.46813 6 0.00585938 784.578 1 temp/spectra_filtered.mgf5441 1 Spectral Match to Arachidonoylthio-PC from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 784.584 783.56 1 146797822 N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC InChI=1S/C44H82NO6PS/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)53-43(42-51-52(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 784.584 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YDSCLGYBUIDZNF-WWBBCYQPSA-N YDSCLGYBUIDZNF Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134558 CCMSLIB00012716137 507 spectra_filtered.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.940131 434000.0 0 2.01868 6 0.000411987 204.087 1 temp/spectra_filtered.mgf507 1 Candidate Aminoadipic acid-C2:0 (delta mass:42.0104) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 204.087 204.087 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 204.087 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716137 CCMSLIB00005884701 839 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.939667 142800.0 0 3.81078 5 0.000396729 104.107 1 temp/spectra_filtered.mgf839 1 4-AMINOBUTANOATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 104.107 0.0 1 13031-60-2 N/A NCCCC(O)=O InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) N/A 1 Positive GNPS-LIBRARY 104.107 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N BTCSSZJGUNDROE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884701 CCMSLIB00005884390 3082 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.93731 605300.0 0 2.57061 8 0.00088501 344.279 1 temp/spectra_filtered.mgf3082 1 LAUROYLCARNITINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 344.28 0.0 1 25518-54-1 N/A CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 N/A 1 Positive GNPS-LIBRARY 344.28 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A FUJLYHJROOYKRA-QGZVFWFLSA-N FUJLYHJROOYKRA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884390 CCMSLIB00003137342 3775 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.93673 189300.0 0 0.253069 4 0.00012207 482.36 1 temp/spectra_filtered.mgf3775 1 Spectral Match to 1-Hexadecyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 482.36 481.353 1 52691620 N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 482.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A VLBPIWYTPAXCFJ-XMMPIXPASA-N VLBPIWYTPAXCFJ Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137342 CCMSLIB00003139731 3434 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.936348 16980000.0 0 1.39848 17 0.00109863 785.591 1 temp/spectra_filtered.mgf3434 1 Spectral Match to Deoxycholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas 2M+H 785.592 0.0 1 83443 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 785.592 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139731 CCMSLIB00003135634 1814 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.93509 1014000.0 0 1.05183 8 0.000305176 290.138 1 temp/spectra_filtered.mgf1814 1 Spectral Match to Benzoylecgonine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 290.138 289.131 1 519095 N/A CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 290.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19NO4 GVGYEFKIHJTNQZ-RFQIPJPRSA-N GVGYEFKIHJTNQZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135634 CCMSLIB00005735549 483 spectra_filtered.mgf MASSBANK.mgf 0.935051 253000.0 0 0.516949 4 9.15527e-05 177.102 1 temp/spectra_filtered.mgf483 1 Massbank:EQ328201 Cotinine|(5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one ESI Hybrid FT Isolated Massbank Massbank M+H 177.102 0.0 1 486-56-6 N/A CN1[C@@H](CCC1=O)c2cccnc2 1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 N/A 3 Positive MASSBANK 177.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O UIKROCXWUNQSPJ-VIFPVBQESA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735549 CCMSLIB00003135508 243 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.934265 2379000.0 0 1.35577 10 0.000488281 360.15 1 temp/spectra_filtered.mgf243 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1 4618182 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00010068102 5252 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.934157 1244600.0 0 6.72298 6 0.00512695 762.596 1 temp/spectra_filtered.mgf5252 1 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 762.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 762.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068102 CCMSLIB00006678147 3415 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.93407 1387700.0 0 0.802568 8 0.000396729 494.324 1 temp/spectra_filtered.mgf3415 1 Lyso PC (16:1) LC-ESI Orbitrap Other S Ding Su Ding M+H 494.324 494.323 1 N/A N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 494.324 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678147 CCMSLIB00003134505 4379 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.933502 539400.0 0 3.82212 4 0.00280762 734.567 1 temp/spectra_filtered.mgf4379 1 Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 734.57 733.562 1 76343221 N/A CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.57 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A TYAQXZHDAGZOEO-KXQOOQHDSA-N TYAQXZHDAGZOEO Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134505 CCMSLIB00006684337 1340 spectra_filtered.mgf MONA.mgf 0.933254 221900.0 0 0.0 7 0.0 265.118 1 temp/spectra_filtered.mgf1340 1 PHENYLACETYL-GLUTAMINE ESI qTof isolated MoNA MoNA:MoNA033576 M+H 265.118 0.0 1 N/A N/A C1=CC=C(C=C1)C/C(=N/[C@@H](CCC(=N)O)C(=O)O)/O """InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1""" N/A 3 positive MONA 265.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684337 CCMSLIB00012472308 2928 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.933016 1649000.0 0 1.99959 12 0.000488281 244.191 1 temp/spectra_filtered.mgf2928 1 glycine_undecanoyl chloride LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M+H]+ 244.191 243.183 1 N/A N/A CCCCCCCCCCC(=O)NCC(=O)O InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) N/A 1 Positive CMMC-LIBRARY 244.191 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H25NO3 HEUQYIQQCNOXOG-UHFFFAOYSA-N HEUQYIQQCNOXOG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472308 CCMSLIB00003136242 522 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.932136 19656000.0 0 0.993789 17 306.075 307.083 2 temp/spectra_filtered.mgf522 1 Spectral Match to Glutathione, oxidized from NIST14 ESI Q-TOF Isolated Data from David Relman Data deposited by fevargas M+2H] 307.083 0.0 1 27025418 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 307.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136242 CCMSLIB00003138207 5113 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.931615 3374900.0 0 2.93655 4 0.00238037 810.598 1 temp/spectra_filtered.mgf5113 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1 35418598 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138207 CCMSLIB00006680539 81 spectra_filtered.mgf MONA.mgf 0.931469 19230000.0 0 0.73076 6 0.000106812 146.165 1 temp/spectra_filtered.mgf81 1 SPERMIDINE ESI qTof isolated MoNA MoNA:MoNA032279 M+H 146.165 0.0 1 N/A N/A C(CCNCCCN)CN """InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2""" N/A 3 positive MONA 146.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H19N3 ATHGHQPFGPMSJY-UHFFFAOYSA-N ATHGHQPFGPMSJY Organic nitrogen compounds Organonitrogen compounds Amines Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680539 CCMSLIB00012472783 4534 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.930444 6180000.0 0 5.34964 11 0.00305176 570.457 1 temp/spectra_filtered.mgf4534 1 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1 N/A N/A CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) N/A 1 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472783 CCMSLIB00010084818 5243 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.930266 1653600.0 0 13.1441 4 0.0106812 812.606 1 temp/spectra_filtered.mgf5243 1 PC(18:1/20:2); [M+H]+ C46H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 812.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 812.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084818 CCMSLIB00005738158 3256 spectra_filtered.mgf MASSBANK.mgf 0.930142 456800.0 0 2.03254 8 0.000610352 300.289 1 temp/spectra_filtered.mgf3256 1 Massbank:RP014702 D-sphingosine|sphingosine|(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol ESI qTof Isolated Massbank Massbank M+H 300.29 0.0 1 123-78-4 N/A CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O 1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 N/A 3 Positive MASSBANK 300.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738158 CCMSLIB00010083347 7053 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.92975 1689400.0 0 10.4168 5 0.00842285 808.578 1 temp/spectra_filtered.mgf7053 1 PC(16:0/22:5); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010083347 CCMSLIB00005883785 425 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.929283 7570000.0 0 3.22399 4 0.000396729 123.055 1 temp/spectra_filtered.mgf425 1 NICOTINAMIDE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 123.055 0.0 1 98-92-0 N/A NC(=O)C1=CN=CC=C1 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) N/A 1 Positive GNPS-LIBRARY 123.055 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H6N2O DFPAKSUCGFBDDF-UHFFFAOYSA-N DFPAKSUCGFBDDF Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883785 CCMSLIB00010255077 3550 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.929069 4365000.0 0 0.902113 11 0.000305176 338.29 1 temp/spectra_filtered.mgf3550 1 """Candidate Dihydroxylated bile acid (delta mass -55.0102; buddy atomic difference: -6C, -5H, 5N, -3O)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 338.29 338.29 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 338.29 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010255077 CCMSLIB00005738751 4168 spectra_filtered.mgf MASSBANK.mgf 0.928542 11978000.0 0 0.655918 4 0.000183105 279.159 1 temp/spectra_filtered.mgf4168 1 Massbank:RP019902 Dibutylphthalate|dibutyl phthalate|dibutyl benzene-1,2-dicarboxylate ESI qTof Isolated Massbank Massbank M+H 279.159 0.0 1 84-74-2 N/A CCCCOC(=O)c1ccccc1C(=O)OCCCC 1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 N/A 3 Positive MASSBANK 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738751 CCMSLIB00003137839 4046 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.927316 1981800.0 0 0.931177 10 0.000488281 524.37 1 temp/spectra_filtered.mgf4046 1 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Joshua Wollam Data deposited by fevargas M+H 524.37 0.0 1 19420576 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 524.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137839 CCMSLIB00003134596 7039 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.926208 835400.0 0 0.773957 4 0.000610352 788.611 1 temp/spectra_filtered.mgf7039 1 Spectral Match to 1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from James McKerrow Data deposited by daniel M+H 788.612 0.0 1 90242345 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 788.612 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134596 CCMSLIB00003139125 879 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.925894 1568200.0 0 2.10947 4 0.000396729 188.07 1 temp/spectra_filtered.mgf879 1 Spectral Match to L-Tryptophan from NIST14 ESI HCD Isolated Data from Rob Knight Data deposited by amelnik M+H-NH3 188.07 0.0 1 73223 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 188.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139125 CCMSLIB00000842020 3283 spectra_filtered.mgf MASSBANKEU.mgf 0.92582 1847000.0 0 0.423483 5 0.00012207 288.253 1 temp/spectra_filtered.mgf3283 1 MassbankEU:SM876702 Lauryl diethanolamide|N,N-bis(2-hydroxyethyl)dodecanamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 288.253 0.0 1 120-40-1 N/A CCCCCCCCCCCC(=O)N(CCO)CCO 1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 N/A 3 Positive MASSBANKEU 288.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO3 AOMUHOFOVNGZAN-UHFFFAOYSA-N AOMUHOFOVNGZAN Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842020 CCMSLIB00005738576 3319 spectra_filtered.mgf MASSBANK.mgf 0.925671 1991000.0 0 1.63936 5 0.000610352 372.31 1 temp/spectra_filtered.mgf3319 1 Massbank:RP025402 Tetradecanoyl-L-Carnitine|L-Myristoylcarnitine|(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate ESI qTof Isolated Massbank Massbank M+H 372.311 0.0 1 N/A N/A CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 N/A 3 Positive MASSBANK 372.311 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A PSHXNVGSVNEJBD-LJQANCHMSA-N PSHXNVGSVNEJBD Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738576 CCMSLIB00003136583 4292 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.924955 371700.0 0 4.09262 4 0.00311279 760.583 1 temp/spectra_filtered.mgf4292 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00010235760 3431 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.924887 2713000.0 0 2.45434 17 0.00100708 410.326 1 temp/spectra_filtered.mgf3431 1 """Candidate Dihydroxylated bile acid (delta mass 17.0266; sirius atomic difference: 3H, 1N; buddy atomic difference: 3H, 1N)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 410.327 410.327 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 410.327 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010235760 CCMSLIB00012264076 4365 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.924275 48030000.0 0 0.195463 7 9.15527e-05 468.389 1 temp/spectra_filtered.mgf4365 1 Panaxatriol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 468.389 476.387 1 N/A N/A CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 """InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1""" QFJUYMMIBFBOJY-UXZRXANASA-N 1 Positive PRIVATE-LIB 468.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52O4 QFJUYMMIBFBOJY-UHFFFAOYSA-N QFJUYMMIBFBOJY Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012264076 CCMSLIB00010057443 5111 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.924182 1661300.0 0 5.26543 4 0.00439453 834.597 1 temp/spectra_filtered.mgf5111 1 PC(18:2/22:4); [M+H]+ C48H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 834.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 834.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057443 CCMSLIB00003135388 5175 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.923797 7656000.0 0 3.46904 16 0.00262451 756.549 1 temp/spectra_filtered.mgf5175 1 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.552 733.562 1 63898 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 756.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A KILNVBDSWZSGLL-KXQOOQHDSA-N KILNVBDSWZSGLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135388 CCMSLIB00010103189 5483 spectra_filtered.mgf BERKELEY-LAB.mgf 0.923675 700700.0 0 1.66853 4 0.0012207 731.605 1 temp/spectra_filtered.mgf5483 1 Sphingomyelin (d18:1/18:0) CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M 731.606 0.0 1 N/A N/A CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC """InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1""" N/A 3 Positive BERKELEY-LAB 731.606 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LKQLRGMMMAHREN-YJFXYUILSA-O LKQLRGMMMAHREN Lipids and lipid-like molecules Sphingolipids Phosphosphingolipids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103189 CCMSLIB00010230148 3070 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.922902 694300.0 0 2.43966 18 0.00109863 450.321 1 temp/spectra_filtered.mgf3070 1 """Candidate Dihydroxylated bile acid (delta mass 57.0217; sirius atomic difference: 2C, 3H, 1N, 1O; buddy atomic difference: 2C, 3H, 1N, 1O; spectral library match to CCMSLIB00005435510, glycochenodeoxycholic acid)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 450.322 450.322 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 450.322 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010230148 CCMSLIB00003139011 3026 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.922622 3783000.0 0 0.0 4 0.0 279.093 1 temp/spectra_filtered.mgf3026 1 Spectral Match to Triphenylphosphine oxide from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 279.093 0.0 1 791286 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 279.093 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139011 CCMSLIB00005738149 3103 spectra_filtered.mgf MASSBANK.mgf 0.921639 1943600.0 0 0.957539 4 0.000213623 223.096 1 temp/spectra_filtered.mgf3103 1 Massbank:RP020001 Diethylphthalate|DIETHYL PHTHALATE|diethyl benzene-1,2-dicarboxylate ESI qTof Isolated Massbank Massbank M+H 223.096 0.0 1 84-66-2 N/A CCOC(=O)c1ccccc1C(=O)OCC 1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 N/A 3 Positive MASSBANK 223.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14O4 FLKPEMZONWLCSK-UHFFFAOYSA-N FLKPEMZONWLCSK Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738149 CCMSLIB00003135388 4780 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.921455 4858000.0 0 3.06567 13 0.00231934 756.55 1 temp/spectra_filtered.mgf4780 1 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.552 733.562 1 63898 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 756.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A KILNVBDSWZSGLL-KXQOOQHDSA-N KILNVBDSWZSGLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135388 CCMSLIB00003135535 3663 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.920995 1691000.0 0 0.762288 8 0.000305176 400.342 1 temp/spectra_filtered.mgf3663 1 Spectral Match to Palmitoylcarnitine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 400.342 399.335 1 1935188 N/A CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3 N/A 3 Positive GNPS-NIST14-MATCHES 400.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A XOMRRQXKHMYMOC-UHFFFAOYSA-N XOMRRQXKHMYMOC Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135535 CCMSLIB00003138207 6385 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.920158 340000.0 0 4.89426 4 0.00396729 810.596 1 temp/spectra_filtered.mgf6385 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1 35418598 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138207 CCMSLIB00004691826 2202 spectra_filtered.mgf MONA.mgf 0.920087 193800.0 0 0.0 4 0.0 164.107 1 temp/spectra_filtered.mgf2202 1 N-acetyl-2-phenylethylamine N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000763 [M+H]+ 164.107 0.0 1 N/A N/A CC(O)=NCCc1ccccc1 InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) N/A 3 positive MONA 164.107 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13NO MODKMHXGCGKTLE-UHFFFAOYSA-N MODKMHXGCGKTLE Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691826 CCMSLIB00010012980 2095 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.919849 224900.0 0 3.39642 5 0.000808716 238.107 1 temp/spectra_filtered.mgf2095 1 Possible Lac-Phe LC-ESI qTof Lysate Dorrestein Pieter Dorrestein M+H 238.108 0.0 0 3 Positive GNPS-LIBRARY 238.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012980 CCMSLIB00012272707 1666 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.919613 1812600.0 0 8.72477 4 0.00338745 388.254 1 temp/spectra_filtered.mgf1666 1 Calpain inhibitor I LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+Na]+ 388.257 383.278 1 N/A N/A CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O """InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1""" FMYKJLXRRQTBOR-BZSNNMDCSA-N 1 Positive PRIVATE-LIB 388.257 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H37N3O4 FMYKJLXRRQTBOR-UHFFFAOYSA-N FMYKJLXRRQTBOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272707 CCMSLIB00003136583 4466 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.919433 562200.0 0 3.45064 4 0.00262451 760.583 1 temp/spectra_filtered.mgf4466 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00003139823 3278 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.916724 367400.0 0 0.0 9 0.0 468.308 1 temp/spectra_filtered.mgf3278 1 Spectral Match to 1-Myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 468.308 467.301 1 20559164 N/A CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 468.308 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A VXUOFDJKYGDUJI-OAQYLSRUSA-N VXUOFDJKYGDUJI Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139823 CCMSLIB00003134505 5039 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.916675 471700.0 0 2.32651 4 0.00170898 734.568 1 temp/spectra_filtered.mgf5039 1 Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 734.57 733.562 1 76343221 N/A CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.57 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A TYAQXZHDAGZOEO-KXQOOQHDSA-N TYAQXZHDAGZOEO Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134505 CCMSLIB00003137470 4042 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.915181 2275000.0 0 1.89913 8 0.0010376 546.352 1 temp/spectra_filtered.mgf4042 1 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+Na 546.353 0.0 1 19420576 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 546.353 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137470 CCMSLIB00003140237 3748 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.915096 1551000.0 0 1.86101 14 0.000793457 426.357 1 temp/spectra_filtered.mgf3748 1 Spectral Match to Oleoyl L-carnitine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 426.358 425.35 1 13962055 N/A CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 426.358 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A IPOLTUVFXFHAHI-WHIOSMTNSA-N IPOLTUVFXFHAHI Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140237 CCMSLIB00003134505 6395 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.914595 379700.0 0 2.99123 4 0.00219727 734.568 1 temp/spectra_filtered.mgf6395 1 Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 734.57 733.562 1 76343221 N/A CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 734.57 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A TYAQXZHDAGZOEO-KXQOOQHDSA-N TYAQXZHDAGZOEO Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134505 CCMSLIB00010095025 5705 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.914539 682700.0 0 0.8675 4 0.000610352 703.574 1 temp/spectra_filtered.mgf5705 1 SM(d18:1/16:0); [M+H]+ C39H80N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 703.575 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 703.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010095025 CCMSLIB00010103456 3320 spectra_filtered.mgf BERKELEY-LAB.mgf 0.914225 255700.0 0 2.44024 8 0.000610352 250.118 1 temp/spectra_filtered.mgf3320 1 """1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+H 250.119 0.0 1 N/A N/A C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O """InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2""" N/A 3 Positive BERKELEY-LAB 250.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H15N3O3 KOMNUTZXSVSERR-UHFFFAOYSA-N KOMNUTZXSVSERR Organoheterocyclic compounds Triazines Triazinones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103456 CCMSLIB00010222623 2735 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.914158 1114700.0 0 2.05996 18 0.00109863 533.325 1 temp/spectra_filtered.mgf2735 1 """Candidate Trihydroxylated bile acid (delta mass 124.0315; sirius atomic difference: 2C, 8H, 2N, 2O, 1S; buddy atomic difference: 6C, 6N, -2O; spectral library match to CCMSLIB00006680127, TAUROCHOLIC ACID)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 533.326 533.326 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 533.326 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010222623 CCMSLIB00004720046 582 spectra_filtered.mgf MONA.mgf 0.913822 107300.0 0 0.437859 7 9.15527e-05 209.092 1 temp/spectra_filtered.mgf582 1 L-kynurenine N/A ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002228 [M+H]+ 209.092 0.0 1 N/A N/A Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 N/A 3 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004720046 CCMSLIB00010098477 3575 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.913608 2663000.0 0 1.34552 6 0.000732422 544.339 1 temp/spectra_filtered.mgf3575 1 PC(0:0/20:4); [M+H]+ C28H51N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 544.34 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 544.34 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010098477 CCMSLIB00003139358 3802 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.913539 221400.0 0 0.635328 7 0.000305176 480.344 1 temp/spectra_filtered.mgf3802 1 Spectral Match to 1-(1Z-Hexadecenyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 480.344 479.338 1 97802534 N/A CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/b20-18-/t24-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 480.344 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A HTZINLFNXLXRBC-CQLBIITFSA-N HTZINLFNXLXRBC Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139358 CCMSLIB00012250749 1515 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.913381 1072300.0 0 1.15252 4 0.000396729 344.227 1 temp/spectra_filtered.mgf1515 1 Prostaglandin E2 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 344.227 352.225 1 N/A N/A CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O """InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1""" XEYBRNLFEZDVAW-ARSRFYASSA-N 1 Positive PRIVATE-LIB 344.227 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H32O5 XEYBRNLFEZDVAW-UHFFFAOYSA-N XEYBRNLFEZDVAW Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250749 CCMSLIB00003139425 7046 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.913001 932600.0 0 18.0105 4 0.0145264 806.565 1 temp/spectra_filtered.mgf7046 1 Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from McKerrow Data deposited by lamccall M+H 806.55 805.562 1 59403542 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 806.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A IESVDEZGAHUQJU-ZLBXKVHBSA-N IESVDEZGAHUQJU Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139425 CCMSLIB00012347840 2132 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.911205 1104500.0 0 1.28316 8 0.000396729 309.181 1 temp/spectra_filtered.mgf2132 1 Bestatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 309.181 308.174 1 N/A N/A CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 VGGGPCQERPFHOB-RDBSUJKOSA-N 1 Positive MSNLIB-POSITIVE 309.181 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H24N2O4 VGGGPCQERPFHOB-RDBSUJKOSA-N VGGGPCQERPFHOB Organic acids and derivatives Peptidomimetics Hybrid peptides Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012347840 CCMSLIB00010216431 1966 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.910891 466900.0 0 0.0 4 0.0 204.123 1 temp/spectra_filtered.mgf1966 1 Possible lac-Ile/Leu LC-ESI qTof Lysate Dorrestein Dorrestein M+H 204.123 0.0 0 3 Positive GNPS-LIBRARY 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010216431 CCMSLIB00010066644 3695 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.909994 2300000.0 0 2.45769 7 0.00134277 546.355 1 temp/spectra_filtered.mgf3695 1 PC(20:3/0:0); [M+H]+ C28H53N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 546.356 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 546.356 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010066644 CCMSLIB00010094163 5283 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.909769 1072200.0 0 5.97813 5 0.00482178 806.565 1 temp/spectra_filtered.mgf5283 1 PC(18:1/20:5); [M+H]+ C46H81N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 806.57 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 806.57 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094163 CCMSLIB00003136583 6370 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.908379 472500.0 0 3.29015 4 0.00250244 760.583 1 temp/spectra_filtered.mgf6370 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00003136248 3911 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.908251 1354900.0 0 1.51283 13 0.000579834 383.279 1 temp/spectra_filtered.mgf3911 1 Spectral Match to p-tert-Octylphenol tetraglycol ether from NIST14 ESI QqQ Isolated Data from PDorrestein Data deposited by amelnik M+H 383.278 0.0 1 2315631 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 383.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136248 CCMSLIB00000081802 217 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.906909 2687000.0 0 2.42399 4 0.00088501 365.105 1 temp/spectra_filtered.mgf217 1 sucrose DI-ESI Hybrid FT Commercial Vorholt, Piel Ryffel F, Eric He M+Na 365.104 342.116 1 57-50-1 3 Positive GNPS-LIBRARY 365.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Sucrose [Chemical Family] N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000081802 CCMSLIB00010104459 7181 spectra_filtered.mgf BERKELEY-LAB.mgf 0.90645 1991500.0 0 13.4954 6 0.00280762 208.039 1 temp/spectra_filtered.mgf7181 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00010104459 3135 spectra_filtered.mgf BERKELEY-LAB.mgf 0.906443 358500.0 0 12.982 6 0.00270081 208.039 1 temp/spectra_filtered.mgf3135 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00012269288 3309 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.906235 13984000.0 0 8.33131 7 0.00360107 432.238 1 temp/spectra_filtered.mgf3309 1 nemiralisib LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 432.234 440.232 1 N/A N/A CC(C)N1CCN(Cc2cnc(-c3c4cn[nH]c4cc(-c4c5cc[nH]c5ccc4)c3)o2)CC1 """InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)""" MCIDWGZGWVSZMK-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 432.234 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H28N6O MCIDWGZGWVSZMK-UHFFFAOYSA-N MCIDWGZGWVSZMK Organoheterocyclic compounds Benzopyrazoles Indazoles Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269288 CCMSLIB00012268568 2543 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.905824 44600000.0 0 0.499881 5 9.15527e-05 183.149 1 temp/spectra_filtered.mgf2543 1 SCHEMBL3152635 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+NH4]+ 183.149 183.126 1 N/A N/A NCC1(CC(=O)O)CC2CCCC21 """InChI=1S/C10H17NO2/c11-6-10(5-9(12)13)4-7-2-1-3-8(7)10/h7-8H,1-6,11H2,(H,12,13)""" JXSBZOVCVUSLIO-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 183.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H17NO2 JXSBZOVCVUSLIO-UHFFFAOYSA-N JXSBZOVCVUSLIO Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268568 CCMSLIB00003139839 3685 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.90354 2911000.0 0 0.588778 8 0.000305176 518.321 1 temp/spectra_filtered.mgf3685 1 Spectral Match to 1-Hexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 518.321 495.332 1 N/A N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 518.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A ASWBNKHCZGQVJV-HSZRJFAPSA-N ASWBNKHCZGQVJV Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139839 CCMSLIB00006679997 909 spectra_filtered.mgf MONA.mgf 0.9033 180400.0 0 1.0856 9 0.000305176 281.113 1 temp/spectra_filtered.mgf909 1 ASP-PHE ESI Orbitrap isolated MoNA MoNA:MoNA038862 M+H 281.113 0.0 1 N/A N/A C1=CC=C(C=C1)C[C@@H](C(=O)O)/N=C(/[C@H](CC(=O)O)N)\O """InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1""" N/A 3 positive MONA 281.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16N2O5 YZQCXOFQZKCETR-UWVGGRQHSA-N YZQCXOFQZKCETR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679997 CCMSLIB00006112531 5740 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.902636 316700.0 0 1.89156 5 0.0010376 548.54 1 temp/spectra_filtered.mgf5740 1 N-[1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide LC-ESI qTof Lysate N Auzeil M-H2O-H 548.541 565.543 1 3 Positive GNPS-LIBRARY 548.541 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112531 CCMSLIB00005766958 3012 spectra_filtered.mgf MASSBANK.mgf 0.902497 23890000.0 0 1.0014 6 0.000274658 274.274 1 temp/spectra_filtered.mgf3012 1 Massbank:LU030802 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 N/A CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 N/A 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766958 CCMSLIB00003139425 4805 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.901677 863600.0 0 20.3564 4 0.0164185 806.566 1 temp/spectra_filtered.mgf4805 1 Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from McKerrow Data deposited by lamccall M+H 806.55 805.562 1 59403542 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 806.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A IESVDEZGAHUQJU-ZLBXKVHBSA-N IESVDEZGAHUQJU Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139425 CCMSLIB00012254837 2852 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.901131 225100.0 0 7.15791 4 0.00198364 277.128 1 temp/spectra_filtered.mgf2852 1 VTP-43742 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+2H]+2 277.126 552.238 1 N/A N/A CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1 """InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)/t18?,21?,25-/m1/s1""" XUYMIRYNRKXKOR-JBWFSBJDSA-N 1 Positive PRIVATE-LIB 277.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H35F3N4O3S XUYMIRYNRKXKOR-UHFFFAOYSA-N XUYMIRYNRKXKOR N/A N/A N/A Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254837 CCMSLIB00004692234 1101 spectra_filtered.mgf MONA.mgf 0.901103 299600.0 0 0.370443 6 9.15527e-05 247.144 1 temp/spectra_filtered.mgf1101 1 lenticin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001171 [M+H]+ 247.144 0.0 1 N/A N/A C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-] InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 N/A 3 positive MONA 247.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A AOHCBEAZXHZMOR-UHFFFAOYSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004692234 CCMSLIB00012261584 3980 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.900986 3208300.0 0 5.84625 4 0.00210571 360.18 1 temp/spectra_filtered.mgf3980 1 Finerenone LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+NH4]+ 360.182 378.169 1 N/A N/A CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2 """InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1""" BTBHLEZXCOBLCY-QGZVFWFLSA-N 1 Positive PRIVATE-LIB 360.182 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A BTBHLEZXCOBLCY-UHFFFAOYSA-N BTBHLEZXCOBLCY Organoheterocyclic compounds Diazanaphthalenes Naphthyridines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261584 CCMSLIB00006679241 249 spectra_filtered.mgf MONA.mgf 0.900108 6614000.0 0 1.06411 6 0.000274658 258.11 1 temp/spectra_filtered.mgf249 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA038795 M+H 258.11 0.0 1 N/A N/A C[N+](C)(C)CCOP(=O)([O-])OC[C@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m0/s1""" N/A 3 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SUHOQUVVVLNYQR-QMMMGPOBSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679241 CCMSLIB00003139108 3959 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.899957 16980000.0 0 1.75805 8 0.000701904 399.25 1 temp/spectra_filtered.mgf3959 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00005883437 1169 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.899714 530100.0 0 3.8133 5 0.000686646 180.065 1 temp/spectra_filtered.mgf1169 1 HIPPURATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1 495-69-2 N/A OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) N/A 1 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883437 CCMSLIB00005883791 2029 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.899226 736000.0 0 1.19435 5 0.000198364 166.086 1 temp/spectra_filtered.mgf2029 1 L-PHENYLALANINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 166.086 0.0 1 63-91-2 N/A N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 N/A 1 Positive GNPS-LIBRARY 166.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N COLNVLDHVKWLRT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883791 CCMSLIB00003137753 704 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.898306 433500.0 0 2.40803 9 0.000595093 247.129 1 temp/spectra_filtered.mgf704 1 Spectral Match to Asp-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 247.128 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 247.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137753 CCMSLIB00012320176 228 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.897914 2851000.0 0 0.667018 4 0.000106812 160.133 1 temp/spectra_filtered.mgf228 1 4-Carboxy-N,N,N-trimethylbutan-1-aminium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M]+ 160.133 160.133 1 N/A N/A C[N+](C)(C)CCCCC(=O)O InChI=1S/C8H17NO2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3/p+1 CDLVFVFTRQPQFU-UHFFFAOYSA-O 1 Positive MSNLIB-POSITIVE 160.133 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A CDLVFVFTRQPQFU-UHFFFAOYSA-O CDLVFVFTRQPQFU Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012320176 CCMSLIB00003135408 7038 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.896479 1049900.0 0 7.09943 13 0.00537109 756.548 1 temp/spectra_filtered.mgf7038 1 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.553 0.0 1 63898 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 756.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135408 CCMSLIB00012264657 1934 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.896219 595800.0 0 8.58564 4 0.00408936 476.306 1 temp/spectra_filtered.mgf1934 1 Motolimod LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 476.302 458.268 1 N/A N/A CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 """InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)""" QSPOQCXMGPDIHI-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 476.302 UPDATE-SINGLE-ANNOTATED-GOLD Gold C28H34N4O2 QSPOQCXMGPDIHI-UHFFFAOYSA-N QSPOQCXMGPDIHI N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012264657 CCMSLIB00012254913 4224 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.895118 10971000.0 0 0.813168 4 0.000488281 600.468 1 temp/spectra_filtered.mgf4224 1 Polidocanol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 600.468 582.434 1 N/A N/A CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO """InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3""" ONJQDTZCDSESIW-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 600.468 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H62O10 ONJQDTZCDSESIW-UHFFFAOYSA-N ONJQDTZCDSESIW Organic oxygen compounds Organooxygen compounds Ethers Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254913 CCMSLIB00003135444 6380 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.895053 360900.0 0 0.155188 4 0.00012207 786.597 1 temp/spectra_filtered.mgf6380 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00012252316 3306 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.893561 11388000.0 0 6.96185 4 0.00320435 460.269 1 temp/spectra_filtered.mgf3306 1 Nevanimibe LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+K]+ 460.272 421.309 1 N/A N/A CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 """InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)""" PKKNCEXEVUFFFI-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 460.272 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H39N3O PKKNCEXEVUFFFI-UHFFFAOYSA-N PKKNCEXEVUFFFI Benzenoids Benzene and substituted derivatives N-phenylureas Diterpenoids Abietane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252316 CCMSLIB00000579470 585 spectra_filtered.mgf CASMI.mgf 0.893207 135200.0 0 1.0673 4 0.000106812 100.076 1 temp/spectra_filtered.mgf585 1 0685_N-Methyl-2-pyrrolidone LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 100.076 0.0 1 N/A 7417 CN1CCCC1=O """InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3""" N/A 1 Positive CASMI 100.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H9NO SECXISVLQFMRJM-UHFFFAOYSA-N SECXISVLQFMRJM Organoheterocyclic compounds Pyrrolidines N-alkylpyrrolidines Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579470 CCMSLIB00010088649 4849 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.892006 501700.0 0 1.66765 6 0.00128174 768.59 1 temp/spectra_filtered.mgf4849 1 PC(O-16:0/20:4); [M+H]+ C44H83N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.591 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 768.591 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088649 CCMSLIB00010089371 4799 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.891431 573500.0 0 6.143 8 0.00512695 834.596 1 temp/spectra_filtered.mgf4799 1 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 834.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 834.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089371 CCMSLIB00012268277 4743 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.891193 4692000.0 0 10.1967 4 0.00640869 628.499 1 temp/spectra_filtered.mgf4743 1 Amafolone LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M+NH4]+ 628.505 305.235 1 N/A N/A CC12CCC3C(CCC4CC(N)C(O)CC43C)C1CCC2=O """InChI=1S/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1""" QPRBHGIRKWZUFJ-PPMYXAGCSA-N 1 Positive PRIVATE-LIB 628.505 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H31NO2 QPRBHGIRKWZUFJ-UHFFFAOYSA-N QPRBHGIRKWZUFJ Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268277 CCMSLIB00012472351 4505 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.890108 8112000.0 0 3.07915 9 0.00189209 614.483 1 temp/spectra_filtered.mgf4505 1 L-lysine_(E) -dec-2-enoyl chloride LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M+NH4]+ 614.485 298.226 1 N/A N/A CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 N/A 1 Positive CMMC-LIBRARY 614.485 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 KALOTFZSTYHNHE-BCNIOPEESA-N KALOTFZSTYHNHE Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472351 CCMSLIB00010092697 5511 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.888839 475900.0 0 11.9424 4 0.00970459 812.607 1 temp/spectra_filtered.mgf5511 1 PC(18:1/20:2); [M+H]+ C46H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 812.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 812.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010092697 CCMSLIB00003135444 4589 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.888731 350100.0 0 0.465564 4 0.000366211 786.597 1 temp/spectra_filtered.mgf4589 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135444 CCMSLIB00010227331 3069 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.888006 583800.0 0 0.261198 17 0.00012207 467.347 1 temp/spectra_filtered.mgf3069 1 """Candidate Dihydroxylated bile acid (delta mass 74.0475; sirius atomic difference: 2C, 6H, 2N, 1O; buddy atomic difference: 2C, 6H, 2N, 1O)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 467.347 467.347 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 467.347 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010227331 CCMSLIB00012362198 1130 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.887432 350900.0 0 1.65447 7 0.000488281 295.129 1 temp/spectra_filtered.mgf1130 1 H-gamma-glu-phe-oh ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 295.129 294.122 1 N/A N/A N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 XHHOHZPNYFQJKL-QWRGUYRKSA-N 1 Positive MSNLIB-POSITIVE 295.129 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012362198 CCMSLIB00005738101 2021 spectra_filtered.mgf MASSBANK.mgf 0.886257 407800.0 0 2.34583 4 0.000610352 260.185 1 temp/spectra_filtered.mgf2021 1 Massbank:RP025502 Hexanoyl-L-Carnitine|L-Hexanoylcarnitine|(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate ESI qTof Isolated Massbank Massbank M+H 260.186 0.0 1 N/A N/A CCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C 1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 N/A 3 Positive MASSBANK 260.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A VVPRQWTYSNDTEA-LLVKDONJSA-N VVPRQWTYSNDTEA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738101 CCMSLIB00012248169 4482 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.884545 8346000.0 0 7.5077 4 0.00494385 658.509 1 temp/spectra_filtered.mgf4482 1 11-Deoxy-PGE1 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 658.504 338.246 1 N/A N/A CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O """InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1""" DPNOTBLPQOITGU-LDDQNKHRSA-N 1 Positive PRIVATE-LIB 658.504 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H34O4 DPNOTBLPQOITGU-UHFFFAOYSA-N DPNOTBLPQOITGU Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Prostaglandins Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012248169 CCMSLIB00005742410 2723 spectra_filtered.mgf MASSBANK.mgf 0.884306 478100.0 0 0.207508 6 9.15527e-05 441.202 1 temp/spectra_filtered.mgf2723 1 Massbank:PR311024 Diferuloyl putrescine ESI qTof Isolated Massbank Massbank M+H 441.202 0.0 1 N/A N/A OC(=NCCCCN=C(O)C=CC=1C=CC(O)=C(OC)C=1)C=CC=2C=CC(O)=C(OC)C=2 1S/C24H28N2O6/c1-31-21-15-17(5-9-19(21)27)7-11-23(29)25-13-3-4-14-26-24(30)12-8-18-6-10-20(28)22(16-18)32-2/h5-12,15-16,27-28H,3-4,13-14H2,1-2H3,(H,25,29)(H,26,30) N/A 3 Positive MASSBANK 441.202 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H28N2O6 CHEMZHJQHCVLFI-UHFFFAOYSA-N CHEMZHJQHCVLFI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3)|Diarylheptanoids Cinnamic acids and derivatives|Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005742410 CCMSLIB00003137432 5638 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.882747 658100.0 0 2.88129 4 0.00219727 762.596 1 temp/spectra_filtered.mgf5638 1 Spectral Match to 1,2-Diheptadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI Ion Trap Isolated Data from Dorrestein Data deposited by quinnr M+H 762.598 761.594 1 67896644 N/A CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 762.598 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RTWAYAIMWLNAJW-RRHRGVEJSA-N RTWAYAIMWLNAJW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137432 CCMSLIB00010082087 3949 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.881962 313300.0 0 5.0315 4 0.00354004 703.571 1 temp/spectra_filtered.mgf3949 1 SM(d18:1/16:0); [M+H]+ C39H80N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 703.575 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 703.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082087 CCMSLIB00003137471 3787 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.881207 2180300.0 0 0.560638 7 0.000305176 544.337 1 temp/spectra_filtered.mgf3787 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+Na 544.337 521.348 1 19420565 N/A CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 544.337 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A YAMUFBLWGFFICM-PTGWMXDISA-N YAMUFBLWGFFICM Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137471 CCMSLIB00010093661 5222 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.88113 466300.0 0 0.768118 6 0.000610352 794.605 1 temp/spectra_filtered.mgf5222 1 PC(O-18:1/20:4); [M+H]+ C46H85N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 794.606 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 794.606 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010093661 CCMSLIB00003137704 3983 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.880131 195100.0 0 4.62952 13 0.00140381 303.231 1 temp/spectra_filtered.mgf3983 1 Spectral Match to 8-HETE from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 303.23 320.235 1 70968933 N/A CCCCC/C=C\C/C=C\C=C\C(C/C=C\CCCC(=O)O)O InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+ N/A 3 Positive GNPS-NIST14-MATCHES 303.23 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H32O3 NLUNAYAEIJYXRB-HEJOTXCHSA-N NLUNAYAEIJYXRB Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Hydroxy-hydroperoxyeicosatetraenoic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137704 CCMSLIB00010104459 3260 spectra_filtered.mgf BERKELEY-LAB.mgf 0.879788 537300.0 0 13.4954 5 0.00280762 208.039 1 temp/spectra_filtered.mgf3260 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00012252334 4657 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.879359 15024000.0 0 2.66941 16 0.00128174 480.157 1 temp/spectra_filtered.mgf4657 1 FLUAZACORT LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+K]+ 480.158 459.206 1 N/A N/A CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C """InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1""" BYZCJOHDXLROEC-RBWIMXSLSA-N 1 Positive PRIVATE-LIB 480.158 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H30FNO6 BYZCJOHDXLROEC-UHFFFAOYSA-N BYZCJOHDXLROEC Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252334 CCMSLIB00003135881 648 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.878865 154900.0 0 1.99859 5 0.000411987 206.139 1 temp/spectra_filtered.mgf648 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 206.139 205.131 1 81130 N/A CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135881 CCMSLIB00010104459 2159 spectra_filtered.mgf BERKELEY-LAB.mgf 0.878103 207400.0 0 12.982 5 0.00270081 208.039 1 temp/spectra_filtered.mgf2159 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00012176500 3961 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.878018 39480000.0 0 8.58565 10 0.0038147 444.307 1 temp/spectra_filtered.mgf3961 1 Cholyl_beta-Alanine ESI Orbitrap Isolated Dorrestein Ipsita Mohanty M-2H2O+H 444.311 479.325 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(NCCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C27H45NO6/c1-15(4-7-23(32)28-11-9-24(33)34)18-5-6-19-25-20(14-22(31)27(18,19)3)26(2)10-8-17(29)12-16(26)13-21(25)30/h15-22,25,29-31H,4-14H2,1-3H3,(H,28,32)(H,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26+,27-/m1/s1 N/A 1 Positive CMMC-LIBRARY 444.311 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H45NO6 DOWQFIQNMNYECP-ZNLOGFMMSA-N DOWQFIQNMNYECP N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012176500 CCMSLIB00005724008 297 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.877472 35170000.0 0 3.78262 20 0.00231934 613.158 1 temp/spectra_filtered.mgf297 1 Oxidized Glutathione LC-ESI qTof Lysate Moreno-Ulloa, Aldo Carballo-C., Rommel A. M+H 613.156 612.152 1 27025-41-8 C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N 1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1 3 Positive GNPS-LIBRARY 613.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H32N6O12S2 YPZRWBKMTBYPTK-UHFFFAOYSA-N YPZRWBKMTBYPTK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724008 CCMSLIB00010082087 4847 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.877193 628400.0 0 2.2555 4 0.00158691 703.573 1 temp/spectra_filtered.mgf4847 1 SM(d18:1/16:0); [M+H]+ C39H80N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 703.575 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 703.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082087 CCMSLIB00012261049 4460 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.8765 14553000.0 0 3.41111 8 0.00149536 438.379 1 temp/spectra_filtered.mgf4460 1 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1 N/A N/A CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1 Positive PRIVATE-LIB 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261049 CCMSLIB00012716337 759 spectra_filtered.mgf GNPS-N-ACYL-LIPIDS-MASSQL.mgf 0.875866 386900.0 0 0.41977 5 9.15527e-05 218.102 1 temp/spectra_filtered.mgf759 1 Candidate Glutamic acid-C4:0 (delta mass:70.042) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso M+H 218.102 218.102 0 N/A N/A N/A N/A N/A 4 Positive GNPS-N-ACYL-LIPIDS-MASSQL 218.102 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012716337 CCMSLIB00012472275 892 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.875085 918500.0 0 2.23743 5 0.000915527 409.186 1 temp/spectra_filtered.mgf892 1 L-tryptophan LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M+H]+ 409.187 204.09 1 N/A N/A N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 N/A 1 Positive CMMC-LIBRARY 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N QIVBCDIJIAJPQS Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472275 CCMSLIB00010222578 2873 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.873907 404800.0 0 7.43872 13 0.00396729 533.325 1 temp/spectra_filtered.mgf2873 1 """Candidate Trihydroxylated bile acid (delta mass 124.0337; sirius atomic difference: 2C, 8H, 2N, 2O, 1S; buddy atomic difference: 11C, 4N, -4O; spectral library match to CCMSLIB00006680127, TAUROCHOLIC ACID)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 533.329 533.329 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 533.329 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010222578 CCMSLIB00012268605 3904 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.873104 5619000.0 0 0.0 8 0.0 294.206 1 temp/spectra_filtered.mgf3904 1 Butoxycaine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 294.206 293.199 1 N/A N/A CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1 """InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3""" QNIUOGIMJWORNZ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 294.206 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO3 QNIUOGIMJWORNZ-UHFFFAOYSA-N QNIUOGIMJWORNZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268605 CCMSLIB00012265547 3849 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.872769 7065000.0 0 0.0 5 0.0 325.143 1 temp/spectra_filtered.mgf3849 1 triptolide LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 325.143 360.157 1 N/A N/A CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O """InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1""" DFBIRQPKNDILPW-CIVMWXNOSA-N 1 Positive PRIVATE-LIB 325.143 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H24O6 DFBIRQPKNDILPW-UHFFFAOYSA-N DFBIRQPKNDILPW N/A N/A N/A Diterpenoids Abeoabietane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012265547 CCMSLIB00012272131 3162 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.87234 10530000.0 0 2.64787 10 0.000823975 311.185 1 temp/spectra_filtered.mgf3162 1 chloroquine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 311.184 319.182 1 N/A N/A CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 """InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)""" WHTVZRBIWZFKQO-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 311.184 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H26ClN3 WHTVZRBIWZFKQO-UHFFFAOYSA-N WHTVZRBIWZFKQO Organoheterocyclic compounds Quinolines and derivatives Aminoquinolines and derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012272131 CCMSLIB00012256771 773 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.871613 143400.0 0 2.60884 4 0.000396729 152.071 1 temp/spectra_filtered.mgf773 1 acetaminophen LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 152.071 151.063 1 N/A N/A CC(=O)Nc1ccc(O)cc1 """InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)""" RZVAJINKPMORJF-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 152.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012256771 CCMSLIB00012253321 4149 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.870916 6506000.0 0 8.4704 13 0.0032959 389.111 1 temp/spectra_filtered.mgf4149 1 RIDOGREL LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+Na]+ 389.108 366.119 1 N/A N/A O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1 """InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+""" GLLPUTYLZIKEGF-HAVVHWLPSA-N 1 Positive PRIVATE-LIB 389.108 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H17F3N2O3 GLLPUTYLZIKEGF-UHFFFAOYSA-N GLLPUTYLZIKEGF Benzenoids Benzene and substituted derivatives Trifluoromethylbenzenes Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012253321 CCMSLIB00008851507 398 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.870223 336200.0 0 2.5969 6 0.000595093 229.154 1 temp/spectra_filtered.mgf398 1 229 TMAP based onhttps://pubs.acs.org/doi/abs/10.1021/acs.analchem.1c04378 LC-ESI qTof Lysate Dorrestein Pieter M+H 229.155 0.0 0 3 Positive GNPS-LIBRARY 229.155 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851507 CCMSLIB00003139962 5194 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.869537 512600.0 0 4.51164 5 0.0032959 730.535 1 temp/spectra_filtered.mgf5194 1 Spectral Match to 1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 730.532 729.531 1 4724963 N/A CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 730.532 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A GPWHCUUIQMGELX-VHQDNGOZSA-N GPWHCUUIQMGELX Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139962 CCMSLIB00003135073 6570 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.868408 268200.0 0 1.12645 4 0.000854492 758.568 1 temp/spectra_filtered.mgf6570 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from James McKerrow Data deposited by daniel M+H 758.569 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135073 CCMSLIB00010104459 2839 spectra_filtered.mgf BERKELEY-LAB.mgf 0.866859 320500.0 0 12.982 5 0.00270081 208.039 1 temp/spectra_filtered.mgf2839 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00003136685 3714 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.865807 2395900.0 0 4.26345 4 0.00119019 279.159 1 temp/spectra_filtered.mgf3714 1 Spectral Match to Dibutyl phthalate from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+H 279.16 278.152 1 84742 N/A CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 279.16 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136685 CCMSLIB00010232142 7074 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.865164 2375400.0 0 1.62887 4 0.000701904 430.913 1 temp/spectra_filtered.mgf7074 1 Candidate Dihydroxylated bile acid (delta mass 37.6139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 430.914 430.914 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 430.914 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010232142 CCMSLIB00012267532 3182 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.865162 3429000.0 0 0.933236 4 0.000305176 327.008 1 temp/spectra_filtered.mgf3182 1 6-amino-N-(3-chloro-1H-indol-7-yl)pyridine-3-sulfonamide LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+Na]+ 327.008 322.029 1 N/A N/A Nc1ncc(S(=O)(=O)Nc2c3[nH]cc(Cl)c3ccc2)cc1 """InChI=1S/C13H11ClN4O2S/c14-10-7-17-13-9(10)2-1-3-11(13)18-21(19,20)8-4-5-12(15)16-6-8/h1-7,17-18H,(H2,15,16)""" VECXRJVRQUZNTE-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 327.008 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H11ClN4O2S VECXRJVRQUZNTE-UHFFFAOYSA-N VECXRJVRQUZNTE Organoheterocyclic compounds Pyridines and derivatives Pyridinesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267532 CCMSLIB00010088759 3760 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.86481 561400.0 0 2.0332 10 0.000976562 480.308 1 temp/spectra_filtered.mgf3760 1 PE(18:1/0:0); [M+H]+ C23H47N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 480.309 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 480.309 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088759 CCMSLIB00010104459 2334 spectra_filtered.mgf BERKELEY-LAB.mgf 0.864129 316500.0 0 12.982 5 0.00270081 208.039 1 temp/spectra_filtered.mgf2334 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00010068102 4807 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.863904 404000.0 0 6.96309 4 0.00531006 762.596 1 temp/spectra_filtered.mgf4807 1 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 762.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 762.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068102 CCMSLIB00010104459 3476 spectra_filtered.mgf BERKELEY-LAB.mgf 0.86358 317800.0 0 12.982 5 0.00270081 208.039 1 temp/spectra_filtered.mgf3476 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00010082087 7077 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.863312 2840400.0 0 3.9905 6 0.00280762 703.572 1 temp/spectra_filtered.mgf7077 1 SM(d18:1/16:0); [M+H]+ C39H80N2O6P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 703.575 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 703.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010082087 CCMSLIB00006679388 856 spectra_filtered.mgf MONA.mgf 0.863048 129900.0 0 2.69744 4 0.000396729 147.076 1 temp/spectra_filtered.mgf856 1 GLUTAMINE ESI Orbitrap isolated MoNA MoNA:MoNA038504 M+H 147.076 0.0 1 N/A N/A C(CC(=N)O)[C@@H](C(=O)O)N """InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1""" N/A 3 positive MONA 147.076 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H10N2O3 ZDXPYRJPNDTMRX-VKHMYHEASA-N ZDXPYRJPNDTMRX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679388 CCMSLIB00003138556 4496 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.861237 330000.0 0 1.01627 6 0.000305176 300.289 1 temp/spectra_filtered.mgf4496 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1 544310 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010104459 3680 spectra_filtered.mgf BERKELEY-LAB.mgf 0.860677 339100.0 0 13.4954 5 207.029 208.039 2 temp/spectra_filtered.mgf3680 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00010094381 5557 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.859825 1006700.0 0 8.47532 9 0.00683594 806.563 1 temp/spectra_filtered.mgf5557 1 PC(18:2/20:4); [M+H]+ C46H81N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 806.57 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 806.57 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010094381 CCMSLIB00012255529 3096 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.859544 1468900.0 0 4.22798 4 0.00170898 404.206 1 temp/spectra_filtered.mgf3096 1 Prazobind LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 404.208 421.211 1 N/A N/A COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1 """InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)""" MXXRJJCMLRPJOF-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 404.208 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H27N5O3 MXXRJJCMLRPJOF-UHFFFAOYSA-N MXXRJJCMLRPJOF Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012255529 CCMSLIB00000007145 1115 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.859466 107000.0 0 3.0188 8 0.000595093 197.128 1 temp/spectra_filtered.mgf1115 1 cyclo(L-Val-L-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 197.129 196.121 1 285-40-2 N/A CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1 InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1 N/A 3 Positive GNPS-LIBRARY 197.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O2 XLUAWXQORJEMBD-YUMQZZPRSA-N XLUAWXQORJEMBD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000007145 CCMSLIB00012249320 4148 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.857802 10770000.0 0 7.58918 11 0.00308228 406.138 1 temp/spectra_filtered.mgf4148 1 VERALIPRIDE LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+Na]+ 406.141 383.151 1 N/A N/A C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 """InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)""" RYJXBGGBZJGVQF-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 406.141 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H25N3O5S RYJXBGGBZJGVQF-UHFFFAOYSA-N RYJXBGGBZJGVQF Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249320 CCMSLIB00010073250 4939 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.856127 3034500.0 0 9.8019 10 0.00769043 784.578 1 temp/spectra_filtered.mgf4939 1 PC(16:0/20:3); [M+H]+ C44H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 784.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 784.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073250 CCMSLIB00003138821 3958 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.85526 1137000.0 0 0.217345 6 9.15527e-05 421.232 1 temp/spectra_filtered.mgf3958 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 LC-ESI qTof Isolated Data from P Dorrestein Data deposited by dfloros M+Na 421.232 398.243 1 78513 N/A CCCCOCCOP(OCCOCCCC)(OCCOCCCC)=O InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 N/A 3 Positive GNPS-NIST14-MATCHES 421.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138821 CCMSLIB00003134977 3282 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.855101 180600.0 0 32.3606 8 0.00900269 278.19 1 temp/spectra_filtered.mgf3282 1 Spectral Match to Amitriptyline from NIST14 APCI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 278.199 277.183 1 50486 N/A CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 278.199 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134977 CCMSLIB00003134637 2745 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.854845 225500.0 0 1.70084 8 0.000915527 538.28 1 temp/spectra_filtered.mgf2745 1 Spectral Match to Taurocholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 0.0 1 81243 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134637 CCMSLIB00012249341 3907 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.854586 112280000.0 0 1.98213 6 0.000793457 400.305 1 temp/spectra_filtered.mgf3907 1 Unoprostone LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 400.306 382.272 1 N/A N/A CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)O """InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1""" TVHAZVBUYQMHBC-SNHXEXRGSA-N 1 Positive PRIVATE-LIB 400.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H38O5 TVHAZVBUYQMHBC-UHFFFAOYSA-N TVHAZVBUYQMHBC Lipids and lipid-like molecules Fatty Acyls Eicosanoids Eicosanoids Isoprostanes|Prostaglandins Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249341 CCMSLIB00012254879 3014 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.854505 1495000.0 0 10.0968 9 0.00230408 228.196 1 temp/spectra_filtered.mgf3014 1 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1 N/A N/A CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1 Positive PRIVATE-LIB 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012254879 CCMSLIB00003137149 898 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.854289 484000.0 0 5.21595 4 0.000595093 114.092 1 temp/spectra_filtered.mgf898 1 Spectral Match to 6-Aminocaproic acid from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 114.091 0.0 1 60322 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 114.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137149 CCMSLIB00003134977 3128 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.853924 172100.0 0 32.0315 8 0.00891113 278.19 1 temp/spectra_filtered.mgf3128 1 Spectral Match to Amitriptyline from NIST14 APCI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 278.199 277.183 1 50486 N/A CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 278.199 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134977 CCMSLIB00012252000 3719 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.851856 589500.0 0 1.49217 9 0.000488281 327.228 1 temp/spectra_filtered.mgf3719 1 115609-61-5 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 327.228 309.194 1 N/A N/A CC(=O)OCCc1ccc(OCC(O)CNC(C)(C)C)cc1 """InChI=1S/C17H27NO4/c1-13(19)21-10-9-14-5-7-16(8-6-14)22-12-15(20)11-18-17(2,3)4/h5-8,15,18,20H,9-12H2,1-4H3/t15-/m0/s1""" YSAYHFMJDLPBGB-HNNXBMFYSA-N 1 Positive PRIVATE-LIB 327.228 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H27NO4 YSAYHFMJDLPBGB-UHFFFAOYSA-N YSAYHFMJDLPBGB Benzenoids Phenols Tyrosols and derivatives mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252000 CCMSLIB00010061192 3558 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.85107 5746000.0 0 6.86515 6 0.00372314 542.321 1 temp/spectra_filtered.mgf3558 1 PC(20:5/0:0); [M+H]+ C28H49N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 542.325 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 542.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010061192 CCMSLIB00010104459 3954 spectra_filtered.mgf BERKELEY-LAB.mgf 0.851034 294800.0 0 13.4954 5 207.029 208.039 2 temp/spectra_filtered.mgf3954 1 """methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2Na] 208.042 0.0 1 N/A N/A COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 """InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+""" N/A 3 Positive BERKELEY-LAB 208.042 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H18O7 BYNBJNABVGIMKZ-UHFFFAOYSA-N BYNBJNABVGIMKZ N/A N/A N/A Flavonoids Aurones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104459 CCMSLIB00003135511 664 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.850673 133600.0 0 3.63066 5 188.115 189.123 2 temp/spectra_filtered.mgf664 1 Spectral Match to Gly-Leu from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.124 0.0 1 869192 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 189.124 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135511 CCMSLIB00012267485 1641 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.850613 430900.0 0 1.9722 7 0.000396729 201.16 1 temp/spectra_filtered.mgf1641 1 Miglustat LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+NH4]+ 201.16 219.147 1 N/A N/A CCCCN1CC(O)C(O)C(O)C1CO """InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1""" UQRORFVVSGFNRO-UTINFBMNSA-N 1 Positive PRIVATE-LIB 201.16 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H21NO4 UQRORFVVSGFNRO-UHFFFAOYSA-N UQRORFVVSGFNRO N/A N/A N/A Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267485 CCMSLIB00012268979 5151 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.849831 2186300.0 0 8.2602 13 0.00457764 554.175 1 temp/spectra_filtered.mgf5151 1 Umbralisib LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 554.18 571.183 1 N/A N/A CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 """InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1""" IUVCFHHAEHNCFT-INIZCTEOSA-N 1 Positive PRIVATE-LIB 554.18 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H24F3N5O3 IUVCFHHAEHNCFT-UHFFFAOYSA-N IUVCFHHAEHNCFT Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012268979 CCMSLIB00006682907 2981 spectra_filtered.mgf MONA.mgf 0.849055 106000.0 0 0.289497 4 9.15527e-05 316.248 1 temp/spectra_filtered.mgf2981 1 DECANOYLCARNITINE ESI qTof isolated MoNA MoNA:MoNA032741 M+H 316.248 0.0 1 N/A N/A CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3""" N/A 3 positive MONA 316.248 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LZOSYCMHQXPBFU-UHFFFAOYSA-N LZOSYCMHQXPBFU Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682907 CCMSLIB00010087511 4564 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.847193 398500.0 0 5.57192 4 0.0045166 810.596 1 temp/spectra_filtered.mgf4564 1 PC(18:1/20:3); [M+H]+ C46H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 810.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 810.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010087511 CCMSLIB00003135031 4518 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.845314 258700.0 0 1.99415 5 0.00146484 734.568 1 temp/spectra_filtered.mgf4518 1 Spectral Match to 1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from James McKerrow Data deposited by daniel M+H 734.569 0.0 1 76343221 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 734.569 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135031 CCMSLIB00010088649 5240 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.843797 579200.0 0 1.82647 5 0.00140381 768.59 1 temp/spectra_filtered.mgf5240 1 PC(O-16:0/20:4); [M+H]+ C44H83N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.591 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 768.591 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088649 CCMSLIB00006680142 1421 spectra_filtered.mgf MONA.mgf 0.843098 456800.0 0 3.72656 8 0.00292969 786.161 1 temp/spectra_filtered.mgf1421 1 FLAVIN ADENINE DINUCLEOTIDE ESI Orbitrap isolated MoNA MoNA:MoNA038571 M+H 786.164 0.0 1 N/A N/A CC1=CC2=C(C=C1C)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](N4C=NC5=C4N=CN=C5N)O3)O)O)O)O)O)C6=NC(=O)N=C(C6=N2)O """InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1""" N/A 3 positive MONA 786.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H33N9O15P2 VWWQXMAJTJZDQX-UYBVJOGSSA-N VWWQXMAJTJZDQX N/A N/A N/A Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680142 CCMSLIB00003138120 6075 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.843023 146000.0 0 1.95254 8 0.0010376 531.407 1 temp/spectra_filtered.mgf6075 1 Spectral Match to Didodecyl 3,3'-thiodipropionate oxide from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 531.408 0.0 1 17243140 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 531.408 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138120 CCMSLIB00003138658 4123 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.842888 293400.0 0 2.24694 4 0.00170898 760.582 1 temp/spectra_filtered.mgf4123 1 Spectral Match to 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from James McKerrow Data deposited by daniel M+H 760.584 759.578 1 59491622 N/A CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 760.584 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A RRVPPYNAZJRZFR-VYOBOKEXSA-N RRVPPYNAZJRZFR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138658 CCMSLIB00003139206 3882 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.842839 248600.0 0 0.777358 4 509.347 510.355 2 temp/spectra_filtered.mgf3882 1 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from PDorrestein Data deposited by amelnik M+H 510.355 509.348 1 50930239 N/A CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 510.355 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SRRQPVVYXBTRQK-XMMPIXPASA-N SRRQPVVYXBTRQK Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139206 CCMSLIB00012266359 4659 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.842536 1078900.0 0 0.197683 13 9.15527e-05 463.13 1 temp/spectra_filtered.mgf4659 1 CHEMBL3787155 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 463.13 498.144 1 N/A N/A CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 """InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17-/m0/s1""" FNUIAXIWDUBUGM-UXLLHSPISA-N 1 Positive PRIVATE-LIB 463.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold C23H25F3N2O5S FNUIAXIWDUBUGM-UHFFFAOYSA-N FNUIAXIWDUBUGM Organoheterocyclic compounds Diazinanes Piperazines Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012266359 CCMSLIB00012250123 3181 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.842162 305400.0 0 5.19443 5 0.00170898 329.005 1 temp/spectra_filtered.mgf3181 1 sultiame LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+K]+ 329.003 290.039 1 N/A N/A NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 """InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)""" HMHVCUVYZFYAJI-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 329.003 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2O4S2 HMHVCUVYZFYAJI-UHFFFAOYSA-N HMHVCUVYZFYAJI Benzenoids Benzene and substituted derivatives Sulfanilides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012250123 CCMSLIB00005772451 2350 spectra_filtered.mgf MASSBANK.mgf 0.841949 266400.0 0 2.37804 4 0.00088501 372.158 1 temp/spectra_filtered.mgf2350 1 Massbank:AU227106 Trazodone|2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one ESI qTof Isolated Massbank Massbank M+H 372.159 0.0 1 25332-39-2 N/A c1ccn2c(c1)nn(c2=O)CCCN3CCN(CC3)c4cccc(c4)Cl 1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 N/A 3 Positive MASSBANK 372.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H22ClN5O PHLBKPHSAVXXEF-UHFFFAOYSA-N PHLBKPHSAVXXEF Organoheterocyclic compounds Diazinanes Piperazines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772451 CCMSLIB00010081151 5216 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.841791 3369000.0 0 7.17096 12 0.00579834 808.58 1 temp/spectra_filtered.mgf5216 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010065903 4899 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.841438 334200.0 0 1.72607 4 0.00128174 742.574 1 temp/spectra_filtered.mgf4899 1 PC(P-16:0/18:2); [M+H]+ C42H81N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 742.575 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 742.575 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065903 CCMSLIB00003134977 3077 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.84092 129600.0 0 32.0315 9 0.00891113 278.19 1 temp/spectra_filtered.mgf3077 1 Spectral Match to Amitriptyline from NIST14 APCI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 278.199 277.183 1 50486 N/A CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 278.199 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134977 CCMSLIB00000847749 5533 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.840434 558800.0 0 11.0763 18 0.00695801 628.194 1 temp/spectra_filtered.mgf5533 1 NCGC00385199-01!2-[3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-5,7-dihydroxychromen-4-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 628.187 610.153 1 n/a n/a OC[C@H]1O[C@@H](OC2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C=C2)C4=CC(=O)C5=C(O)C=C(O)C=C5O4)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-13-2-1-9(14-6-12(32)19-11(31)4-10(30)5-16(19)39-14)3-15(13)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 628.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C27H30O16 XKAYFELZCPZDEK-IPOZFMEPSA-N XKAYFELZCPZDEK Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000847749 CCMSLIB00005768662 3294 spectra_filtered.mgf MASSBANK.mgf 0.83999 1196900.0 0 0.310149 8 9.15527e-05 295.19 1 temp/spectra_filtered.mgf3294 1 Massbank:NA002995 [6]-Gingerol|5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one ESI Hybrid FT Isolated Massbank Massbank M+H 295.19 0.0 1 1391-73-7 N/A CCCCCC(O)CC(=O)CCC1=CC(OC)=C(O)C=C1 1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 N/A 3 Positive MASSBANK 295.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768662 CCMSLIB00003135788 2341 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.839023 108000.0 0 0.29607 5 9.15527e-05 309.227 1 temp/spectra_filtered.mgf2341 1 Spectral Match to Pentapropylene glycol from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 309.227 308.22 1 21482122 N/A CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)O InChI=1S/C15H32O6/c1-11(17)7-18-13(3)9-20-15(5)10-21-14(4)8-19-12(2)6-16/h11-17H,6-10H2,1-5H3 N/A 3 Positive GNPS-NIST14-MATCHES 309.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H32O6 AQRQHYITOOVBTO-UHFFFAOYSA-N AQRQHYITOOVBTO Organic oxygen compounds Organooxygen compounds Alcohols and polyols Glycerolipids Monoacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135788 CCMSLIB00003134541 2380 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.83834 202800.0 0 1.35043 5 0.000518799 384.173 1 temp/spectra_filtered.mgf2380 1 Spectral Match to Quetiapine from METLIN LC-ESI LC-ESI-QTOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 384.174 0.0 1 111974-69-7 N/A OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 N/A 3 Positive-20eV GNPS-NIST14-MATCHES 384.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25N3O2S URKOMYMAXPYINW-UHFFFAOYSA-N URKOMYMAXPYINW Organoheterocyclic compounds Benzothiazepines Dibenzothiazepines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134541 CCMSLIB00012261058 5858 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.835898 2350000.0 0 2.94715 5 0.00140381 476.328 1 temp/spectra_filtered.mgf5858 1 Indenolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 476.327 247.157 1 N/A N/A CC(C)NCC(O)COc1cccc2c1C=CC2 """InChI=1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3""" MPGBPFMOOXKQRX-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 476.327 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H21NO2 MPGBPFMOOXKQRX-UHFFFAOYSA-N MPGBPFMOOXKQRX N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261058 CCMSLIB00010223908 3523 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.835827 579000.0 0 1.58269 15 0.000793457 501.335 1 temp/spectra_filtered.mgf3523 1 """Candidate Monohydroxylated bile acid (delta mass 124.0313; sirius atomic difference: 2C, 8H, 2N, 2O, 1S; buddy atomic difference: 6C, 6N, -2O)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 501.336 501.336 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 501.336 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010223908 CCMSLIB00003134807 4601 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.834952 228600.0 0 0.280574 8 9.15527e-05 326.305 1 temp/spectra_filtered.mgf4601 1 Spectral Match to N-Oleoylethanolamine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 326.305 325.298 1 111580 N/A CCCCCCCC/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 326.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N BOWVQLFMWHZBEF Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134807 CCMSLIB00000086129 2991 spectra_filtered.mgf GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0.834297 1045100.0 0 19.2045 26 0.0131836 686.47 1 temp/spectra_filtered.mgf2991 1 MLS002222329-01!26305-03-3 LC-ESI qTof NIH Pharmacologically Active Library Dorrestein VP/LMS M+H 686.483 685.463 1 N/A N/A CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1 N/A 1 Positive GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 686.483 UPDATE-SINGLE-ANNOTATED-GOLD Gold C34H63N5O9 FAXGPCHRFPCXOO-LXTPJMTPSA-N FAXGPCHRFPCXOO Organic acids and derivatives Peptidomimetics Hybrid peptides Oligopeptides Linear peptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000086129 CCMSLIB00003136583 4014 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.832323 234600.0 0 6.01857 4 0.00457764 760.581 1 temp/spectra_filtered.mgf4014 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel, Dittmann Data deposited by eriche M+H 760.586 0.0 1 26853316 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 760.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136583 CCMSLIB00012298672 1627 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.83205 199700.0 0 2.73995 8 0.000915527 334.139 1 temp/spectra_filtered.mgf1627 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 334.14 333.132 1 N/A N/A N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1 CATMPQFFVNKDEY-YPMHNXCESA-N 1 Positive MSNLIB-POSITIVE 334.14 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012298672 CCMSLIB00005467722 728 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.831586 1818000.0 0 14.3006 7 0.00549316 384.115 1 temp/spectra_filtered.mgf728 1 Succinoadenosine LC-ESI qTof Isolated Claudia Maier Armando Alcazar M+H 384.12 0.0 1 3 Positive GNPS-LIBRARY 384.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005467722 CCMSLIB00005885038 106 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.831045 3060000.0 0 1.13274 5 0.000198364 175.119 1 temp/spectra_filtered.mgf106 1 Arginine - 30.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1 74-79-3 N/A N[C@@H](CCCNC(N)=N)C(O)=O InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 N/A 1 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N ODKSFYDXXFIFQN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005885038 CCMSLIB00003139108 6697 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.830405 122400.0 0 2.52242 6 0.00100708 399.25 1 temp/spectra_filtered.mgf6697 1 Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 399.251 0.0 1 78513 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139108 CCMSLIB00010081151 4769 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.829419 608800.0 0 8.00128 11 0.00646973 808.58 1 temp/spectra_filtered.mgf4769 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010081151 CCMSLIB00010232142 6874 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.827881 397300.0 0 1.41641 4 0.000610352 430.913 1 temp/spectra_filtered.mgf6874 1 Candidate Dihydroxylated bile acid (delta mass 37.6139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 430.914 430.914 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 430.914 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010232142 CCMSLIB00010248301 3432 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.826383 1169600.0 0 1.96458 15 0.000701904 357.278 1 temp/spectra_filtered.mgf3432 1 """Candidate Dihydroxylated bile acid (delta mass -36.0206; sirius atomic difference: -4H, -2O; buddy atomic difference: -4H, -2O; spectral library match to CCMSLIB00005463880, URSODEOXYCHOLATE)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 357.279 357.279 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010248301 CCMSLIB00010089759 4092 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.826085 536500.0 0 3.35341 9 0.00161743 482.323 1 temp/spectra_filtered.mgf4092 1 PE(18:0/0:0); [M+H]+ C23H49N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 482.325 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 482.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089759 CCMSLIB00010073014 3486 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.825979 225800.0 0 2.9105 4 0.00140381 482.324 1 temp/spectra_filtered.mgf3486 1 PC(15:0/0:0); [M+H]+ C23H49N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 482.325 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 482.325 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010073014 CCMSLIB00003139425 6417 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.824072 432000.0 0 21.3402 4 0.0172119 806.567 1 temp/spectra_filtered.mgf6417 1 Spectral Match to 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from McKerrow Data deposited by lamccall M+H 806.55 805.562 1 59403542 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 806.55 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A IESVDEZGAHUQJU-ZLBXKVHBSA-N IESVDEZGAHUQJU Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139425 CCMSLIB00010080275 5599 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.820666 1737000.0 0 5.43483 8 0.00439453 808.582 1 temp/spectra_filtered.mgf5599 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010080275 CCMSLIB00006579334 353 spectra_filtered.mgf BMDMS-NP.mgf 0.819627 108480000.0 0 24.2447 4 0.00650024 268.103 1 temp/spectra_filtered.mgf353 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1 N/A N/A OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) N/A 1 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ N/A N/A N/A Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006579334 CCMSLIB00012247548 3051 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.819573 12210000.0 0 7.83093 11 0.00259399 331.247 1 temp/spectra_filtered.mgf3051 1 oxyphenonium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 331.25 348.253 1 N/A N/A CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 """InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1""" GFRUPHOKLBPHTQ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 331.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A GFRUPHOKLBPHTQ-UHFFFAOYSA-N GFRUPHOKLBPHTQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247548 CCMSLIB00005761059 6806 spectra_filtered.mgf MASSBANK.mgf 0.818185 127900.0 0 2.52242 6 0.00100708 399.25 1 temp/spectra_filtered.mgf6806 1 Massbank:LU061001 Tris(2-butoxyethyl) phosphate ESI Hybrid FT Isolated Massbank Massbank M+H 399.251 0.0 1 78-51-3 N/A CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC 1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 N/A 3 Positive MASSBANK 399.251 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005761059 CCMSLIB00005436312 5342 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.817748 1228500.0 0 1.34595 8 0.000976562 725.556 1 temp/spectra_filtered.mgf5342 1 {[2-hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid LC-ESI qTof Commercial O Laprevote C-TAC M+Na 725.557 703.575 1 6254-89-3 3 Positive GNPS-LIBRARY 725.557 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436312 CCMSLIB00010063737 7036 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.817064 685700.0 0 6.06741 14 0.00463867 764.518 1 temp/spectra_filtered.mgf7036 1 PE(16:0/22:6); [M+H]+ C43H75N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 764.523 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 764.523 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010063737 CCMSLIB00003139059 4956 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.815283 823100.0 0 6.92688 5 0.00469971 678.469 1 temp/spectra_filtered.mgf4956 1 Spectral Match to 1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from James McKerrow Data deposited by lamccall M+H 678.474 0.0 1 18656387 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 678.474 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139059 CCMSLIB00012247546 3010 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.815244 36780000.0 0 8.93769 11 0.00311279 348.274 1 temp/spectra_filtered.mgf3010 1 oxyphenonium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+NH4]+ 348.277 348.253 1 N/A N/A CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 """InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1""" GFRUPHOKLBPHTQ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 348.277 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A GFRUPHOKLBPHTQ-UHFFFAOYSA-N GFRUPHOKLBPHTQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247546 CCMSLIB00003138841 258 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.81299 132000.0 0 0.539188 6 0.000106812 198.097 1 temp/spectra_filtered.mgf258 1 Spectral Match to L-Sorbose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 198.097 0.0 1 87796 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138841 CCMSLIB00010232142 6599 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.811976 238400.0 0 1.41641 4 0.000610352 430.913 1 temp/spectra_filtered.mgf6599 1 Candidate Dihydroxylated bile acid (delta mass 37.6139) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 430.914 430.914 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 430.914 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010232142 CCMSLIB00005435824 5974 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.811735 665700.0 0 4.40327 15 0.00341797 776.231 1 temp/spectra_filtered.mgf5974 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Dorrestein M+NH4 776.234 0.0 0 3 Positive GNPS-LIBRARY 776.234 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435824 CCMSLIB00003137637 3815 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.811593 1381000.0 0 1.90547 4 0.000579834 304.3 1 temp/spectra_filtered.mgf3815 1 Spectral Match to 1-Hexadecylpyridinium from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias Cat 304.299 0.0 1 7773526 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 304.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137637 CCMSLIB00003136052 3761 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.81046 218300.0 0 1.39741 8 0.000701904 502.29 1 temp/spectra_filtered.mgf3761 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from James McKerrow Data deposited by daniel M+Na 502.289 0.0 1 89576294 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 502.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136052 CCMSLIB00003135659 3040 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.808978 201800.0 0 0.474305 4 0.000106812 225.196 1 temp/spectra_filtered.mgf3040 1 Spectral Match to 1,3-Dicyclohexylurea from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 225.196 0.0 1 2387237 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 225.196 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135659 CCMSLIB00012472792 6675 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.806461 990800.0 0 4.04785 7 0.00268555 663.453 1 temp/spectra_filtered.mgf6675 1 L-phenylalanine_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M-3H2O+Na]+ 663.45 347.246 1 N/A N/A CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1 N/A 1 Positive CMMC-LIBRARY 663.45 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H33NO3 RKQUHHNIJVGMIG-IBGZPJMESA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472792 CCMSLIB00005435822 5816 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.80596 776300.0 0 3.12905 14 0.00219727 702.213 1 temp/spectra_filtered.mgf5816 1 Contaminant vial septum ThermoFisher C5000-44B LC-ESI Orbitrap Commercial Contaminant vial septum ThermoFisher C5000-44B lfnothias M+NH4 702.215 0.0 0 3 Positive GNPS-LIBRARY 702.215 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435822 CCMSLIB00012471636 2853 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.805946 924000.0 0 2.04489 5 0.00050354 246.242 1 temp/spectra_filtered.mgf2853 1 C14:0 LC-ESI Orbitrap Crude Pieter Dorrestein Kyle Vittali [M+NH4]+ 246.243 228.209 1 N/A N/A CCCCCCCCCCCCCC(O)=O InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) N/A 1 Positive CMMC-LIBRARY 246.243 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H28O2 TUNFSRHWOTWDNC-UHFFFAOYSA-N TUNFSRHWOTWDNC Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012471636 CCMSLIB00012247547 3125 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.805637 5820000.0 0 7.11209 9 0.00222778 313.237 1 temp/spectra_filtered.mgf3125 1 oxyphenonium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+H]+ 313.239 348.253 1 N/A N/A CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 """InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1""" GFRUPHOKLBPHTQ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 313.239 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A GFRUPHOKLBPHTQ-UHFFFAOYSA-N GFRUPHOKLBPHTQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247547 CCMSLIB00003139736 4882 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.804611 744500.0 0 3.15871 6 0.00238037 753.587 1 temp/spectra_filtered.mgf4882 1 Spectral Match to N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+Na 753.589 0.0 1 58909845 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 753.589 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139736 CCMSLIB00003139736 5203 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.801355 477500.0 0 3.15871 6 0.00238037 753.587 1 temp/spectra_filtered.mgf5203 1 Spectral Match to N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+Na 753.589 0.0 1 58909845 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 753.589 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139736 CCMSLIB00003137543 5678 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.80041 460100.0 0 2.43533 9 0.000823975 338.341 1 temp/spectra_filtered.mgf5678 1 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by aaksenov M+H 338.342 337.335 1 112845 N/A CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 338.342 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Lipid[Chemical Family] C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N UAUDZVJPLUQNMU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137543 CCMSLIB00012249708 4164 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.798504 206900.0 0 2.21263 12 0.00140381 634.451 1 temp/spectra_filtered.mgf4164 1 Nonoxynol-9 LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+NH4]+ 634.452 616.419 1 N/A N/A CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 """InChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3""" FBWNMEQMRUMQSO-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 634.452 UPDATE-SINGLE-ANNOTATED-GOLD Gold C33H60O10 FBWNMEQMRUMQSO-UHFFFAOYSA-N FBWNMEQMRUMQSO Organic oxygen compounds Organooxygen compounds Ethers Glycerophospholipids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249708 CCMSLIB00012249545 3566 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.798392 7433000.0 0 11.6696 5 0.00387573 332.119 1 temp/spectra_filtered.mgf3566 1 Sapanisertib LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+Na]+ 332.123 309.134 1 N/A N/A CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 """InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)""" GYLDXIAOMVERTK-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 332.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H15N7O GYLDXIAOMVERTK-UHFFFAOYSA-N GYLDXIAOMVERTK N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249545 CCMSLIB00003136900 4825 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.798365 171800.0 0 1.69831 7 0.000793457 467.205 1 temp/spectra_filtered.mgf4825 1 Spectral Match to Dioctyl sulfosuccinate from NIST14 ESI QqQ Isolated Data from Lihini Aluwihare Data deposited by daniel M-H+2Na 467.204 0.0 1 10041197 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 467.204 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136900 CCMSLIB00010057669 6393 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.797721 307800.0 0 9.05806 4 0.00732422 808.579 1 temp/spectra_filtered.mgf6393 1 PC(18:1/20:4); [M+H]+ C46H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 808.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 808.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010057669 CCMSLIB00012318663 2104 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.79533 228400.0 0 1.64264 6 0.000701904 427.302 1 temp/spectra_filtered.mgf2104 1 Leupeptin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 427.303 426.295 1 N/A N/A CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1 GDBQQVLCIARPGH-ULQDDVLXSA-N 1 Positive MSNLIB-POSITIVE 427.303 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H38N6O4 GDBQQVLCIARPGH-ULQDDVLXSA-N GDBQQVLCIARPGH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Tripeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012318663 CCMSLIB00003138952 6374 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.794967 263700.0 0 3.04174 7 0.00238037 782.566 1 temp/spectra_filtered.mgf6374 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 782.568 759.578 1 26853316 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138952 CCMSLIB00010114219 469 spectra_filtered.mgf BERKELEY-LAB.mgf 0.793636 177800.0 0 2.02003 4 0.000305176 151.075 1 temp/spectra_filtered.mgf469 1 Homovanillyl alcohol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 151.075 0.0 1 N/A N/A COc1cc(CCO)ccc1O """InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3""" N/A 3 Positive BERKELEY-LAB 151.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H12O3 XHUBSJRBOQIZNI-UHFFFAOYSA-N XHUBSJRBOQIZNI Benzenoids Phenols Methoxyphenols Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114219 CCMSLIB00010100045 7047 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.792294 1670800.0 0 6.23787 14 0.00494385 792.549 1 temp/spectra_filtered.mgf7047 1 PE(18:0/22:6); [M+H]+ C45H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 792.554 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 792.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010100045 CCMSLIB00003138424 3388 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.786649 1301000.0 0 28.282 4 0.00860596 304.3 1 temp/spectra_filtered.mgf3388 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1 10328355 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010097615 3548 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.786539 1805000.0 0 1.15972 6 0.000610352 526.292 1 temp/spectra_filtered.mgf3548 1 PE(22:6/0:0); [M+H]+ C27H45N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 526.293 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 526.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097615 CCMSLIB00003134977 3021 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.786431 211200.0 0 32.3606 7 0.00900269 278.19 1 temp/spectra_filtered.mgf3021 1 Spectral Match to Amitriptyline from NIST14 APCI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 278.199 277.183 1 50486 N/A CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 278.199 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134977 CCMSLIB00004684237 4235 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.785935 128900.0 0 0.196327 6 9.15527e-05 466.328 1 temp/spectra_filtered.mgf4235 1 TOP19 Psoriasis feature - Unknown FeatureID=3668 LC-ESI qTof Lysate Dorrestein lfnothias M+H 466.328 0.0 1 3 Positive GNPS-LIBRARY 466.328 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684237 CCMSLIB00010084384 5614 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.785017 595900.0 0 6.61537 7 0.00500488 756.549 1 temp/spectra_filtered.mgf5614 1 PC(16:1/18:2); [M+H]+ C42H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 756.554 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 756.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010084384 CCMSLIB00010067016 7040 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.784488 805100.0 0 5.87675 11 0.0045166 768.549 1 temp/spectra_filtered.mgf7040 1 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.554 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 768.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067016 CCMSLIB00012247546 3120 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.776527 24130000.0 0 8.93769 10 0.00311279 348.274 1 temp/spectra_filtered.mgf3120 1 oxyphenonium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+NH4]+ 348.277 348.253 1 N/A N/A CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 """InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1""" GFRUPHOKLBPHTQ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 348.277 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A GFRUPHOKLBPHTQ-UHFFFAOYSA-N GFRUPHOKLBPHTQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247546 CCMSLIB00003139413 4870 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.773217 68500.0 0 0.0 8 0.0 282.279 1 temp/spectra_filtered.mgf4870 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 282.279 0.0 1 301020 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139413 CCMSLIB00012472260 4920 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.771228 309200.0 0 2.15772 6 0.000915527 424.305 1 temp/spectra_filtered.mgf4920 1 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M]+ 424.304 424.305 0 N/A N/A CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) N/A 1 Positive CMMC-LIBRARY 424.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H40N4O4 VJIXBGBPARMDSX-UHFFFAOYSA-N VJIXBGBPARMDSX N/A N/A N/A Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472260 CCMSLIB00010065018 7052 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.770114 550900.0 0 5.65898 9 0.00439453 776.555 1 temp/spectra_filtered.mgf7052 1 PE(P-18:0/22:6); [M+H]+ C45H79N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 776.559 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 776.559 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010065018 CCMSLIB00006116775 334 spectra_filtered.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.76916 411400.0 0 2.5923 5 0.000396729 153.041 1 temp/spectra_filtered.mgf334 1 Xanthine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 153.041 0.0 1 N/A c1[nH]c2c(n1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 153.041 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O2 LRFVTYWOQMYALW-UHFFFAOYSA-N LRFVTYWOQMYALW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116775 CCMSLIB00010010607 1073 spectra_filtered.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.765612 503500.0 0 1.24901 6 0.000289917 232.118 1 temp/spectra_filtered.mgf1073 1 Glu-C5:0 ESI qTof Crude Dorrestein Emily Gentry M+H 232.118 231.111 1 N/A N/A CCCCC(NC(C(O)=O)CCC(O)=O)=O InChI=1S/C10H17NO5/c1-2-3-4-8(12)11-7(10(15)16)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) N/A 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 232.118 UPDATE-SINGLE-ANNOTATED-SILVER Silver C10H17NO5 KKCFDSWTTVKCMV-UHFFFAOYSA-N KKCFDSWTTVKCMV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010010607 CCMSLIB00005738632 3657 spectra_filtered.mgf MASSBANK.mgf 0.758173 184600.0 0 1.34352 4 0.000610352 454.292 1 temp/spectra_filtered.mgf3657 1 Massbank:RP026102 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine|1-palmitoyl-sn-glycero-3-phosphoethanolamine|2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate ESI qTof Isolated Massbank Massbank M+H 454.293 0.0 1 N/A N/A [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN 1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 N/A 3 Positive MASSBANK 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H44NO7P YVYMBNSKXOXSKW-HXUWFJFHSA-N YVYMBNSKXOXSKW Lipids and lipid-like molecules Glycerophospholipids Glycerophosphoethanolamines Glycerophospholipids Glycerophosphoethanolamines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738632 CCMSLIB00005747493 361 spectra_filtered.mgf MASSBANK.mgf 0.756167 21576000.0 0 50.8105 6 0.0155029 305.098 1 temp/spectra_filtered.mgf361 1 Massbank:PR311182 Indole-3-acetyl-L-glutamic acid ESI qTof Isolated Massbank Massbank M+H 305.113 0.0 1 N/A N/A OC(=O)CCC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O 1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) N/A 3 Positive MASSBANK 305.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H16N2O5 YRKLGWOHYXIKSF-UHFFFAOYSA-N YRKLGWOHYXIKSF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005747493 CCMSLIB00012472793 6676 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.755215 561700.0 0 4.13058 7 0.00286865 694.495 1 temp/spectra_filtered.mgf6676 1 L-phenylalanine_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 694.492 347.246 1 N/A N/A CCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)/t19-/m0/s1 N/A 1 Positive CMMC-LIBRARY 694.492 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H33NO3 RKQUHHNIJVGMIG-IBGZPJMESA-N RKQUHHNIJVGMIG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472793 CCMSLIB00006581927 3555 spectra_filtered.mgf GNPS-SCIEX-LIBRARY.mgf 0.755138 2183000.0 0 0.680676 7 0.000305176 448.342 1 temp/spectra_filtered.mgf3555 1 O-arachidonoylcarnitine LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 448.342 447.335 1 N/A N/A CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C """InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h9-10,12-13,15-16,18-19,25H,5-8,11,14,17,20-24H2,1-4H3/b10-9-,13-12-,16-15-,19-18-""" RBFQHRALHSUPIA-SNPVRQPZSA-N 1 Positive GNPS-SCIEX-LIBRARY 448.342 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A RBFQHRALHSUPIA-SNPVRQPZSA-N RBFQHRALHSUPIA Lipids and lipid-like molecules Fatty Acyls Fatty acid esters N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581927 CCMSLIB00000479747 293 spectra_filtered.mgf GNPS-EMBL-MCF.mgf 0.754783 7480200.0 0 74.1613 5 0.013504 182.104 1 temp/spectra_filtered.mgf293 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1 140-43-2 6057 N/A """InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00000845585 3524 spectra_filtered.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.754447 165000.0 0 11.5489 4 0.00552368 478.293 1 temp/spectra_filtered.mgf3524 1 NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 478.287 460.253 1 n/a n/a CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(O)=O InChI=1S/C20H36N4O8/c1-16(25)23(31)14-6-2-4-12-21-17(26)8-10-19(28)24(32)15-7-3-5-13-22-18(27)9-11-20(29)30/h31-32H,2-15H2,1H3,(H,21,26)(H,22,27)(H,29,30) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 478.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H36N4O8 VJQANBSDAGCDJE-UHFFFAOYSA-N VJQANBSDAGCDJE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000845585 CCMSLIB00005777285 6260 spectra_filtered.mgf MASSBANK.mgf 0.753167 1490600.0 0 3.75815 4 0.00161743 430.378 1 temp/spectra_filtered.mgf6260 1 Massbank:MSJ00168 alpha-Tocopherol|Vitamin E ESI qTof Isolated Massbank Massbank M+H 430.38 0.0 1 N/A N/A CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C 1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 N/A 3 Positive MASSBANK 430.38 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C29H50O2 GVJHHUAWPYXKBD-IEOSBIPESA-N GVJHHUAWPYXKBD Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777285 CCMSLIB00010011008 4306 spectra_filtered.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.75229 151300.0 0 2.2208 10 0.000915527 412.251 1 temp/spectra_filtered.mgf4306 1 Tau-C20:4 ESI qTof Crude Dorrestein Emily Gentry M+H 412.252 411.244 1 N/A N/A O=C(NCCS(=O)(O)=O)CCCC=CCC=CCC=CCC=CCCCCC InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27) N/A 2 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 412.252 UPDATE-SINGLE-ANNOTATED-SILVER Silver C22H37NO4S YUNYSWCRLRYOPO-UHFFFAOYSA-N YUNYSWCRLRYOPO Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010011008 CCMSLIB00012252140 3593 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.752089 863000.0 0 1.01977 10 0.000305176 299.258 1 temp/spectra_filtered.mgf3593 1 """9,10-Dihydroxystearic acid""" LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 299.258 316.261 1 N/A N/A CCCCCCCCC(O)C(O)CCCCCCCC(=O)O """InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)""" VACHUYIREGFMSP-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 299.258 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H36O4 VACHUYIREGFMSP-UHFFFAOYSA-N VACHUYIREGFMSP Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Octadecanoids Other Octadecanoids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012252140 CCMSLIB00003136414 444 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.751177 1448200.0 0 2.13877 13 0.000823975 385.255 1 temp/spectra_filtered.mgf444 1 Spectral Match to Ile-Pro-Arg from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 385.256 384.249 1 N/A N/A CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N InChI=1S/C17H32N6O4/c1-3-10(2)13(18)15(25)23-9-5-7-12(23)14(24)22-11(16(26)27)6-4-8-21-17(19)20/h10-13H,3-9,18H2,1-2H3,(H,22,24)(H,26,27)(H4,19,20,21)/t10-,11-,12-,13-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 385.256 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H32N6O4 SVZFKLBRCYCIIY-CYDGBPFRSA-N SVZFKLBRCYCIIY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136414 CCMSLIB00005763046 3114 spectra_filtered.mgf MASSBANK.mgf 0.748417 10753000.0 0 2.11992 9 0.000701904 331.099 1 temp/spectra_filtered.mgf3114 1 Massbank:LU017202 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]|Phenol, 4,4'-sulfonylbis[2-(2-propenyl)-|4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol ESI Hybrid FT Isolated Massbank Massbank M+H 331.1 0.0 1 41481-66-7 N/A OC1=C(CC=C)C=C(C=C1)S(=O)(=O)C1=CC(CC=C)=C(O)C=C1 1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 N/A 3 Positive MASSBANK 331.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H18O4S MTMKZABGIQJAEX-UHFFFAOYSA-N MTMKZABGIQJAEX Benzenoids Benzene and substituted derivatives Benzenesulfonyl compounds Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763046 CCMSLIB00010259851 4330 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.746195 26370000.0 0 2.08707 4 0.000701904 336.31 1 temp/spectra_filtered.mgf4330 1 Candidate Trihydroxylated bile acid (delta mass -72.9843) LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 336.311 336.311 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 336.311 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010259851 CCMSLIB00012347937 3569 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.745649 88700.0 0 0.329101 6 9.15527e-05 278.19 1 temp/spectra_filtered.mgf3569 1 amitriptyline ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 278.19 277.183 1 N/A N/A CN(C)CCC=C1c2ccccc2CCc2ccccc12 InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 KRMDCWKBEZIMAB-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 278.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H23N KRMDCWKBEZIMAB-UHFFFAOYSA-N KRMDCWKBEZIMAB N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012347937 CCMSLIB00003138167 6416 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.74358 108000.0 0 1.07412 10 0.000396729 369.351 1 temp/spectra_filtered.mgf6416 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from PDorrestein Data deposited by amelnik M+H-H2O 369.351 386.355 1 57885 N/A C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 369.351 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138167 CCMSLIB00010067068 3551 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.741566 633800.0 0 1.3974 10 0.000701904 502.292 1 temp/spectra_filtered.mgf3551 1 PE(20:4/0:0); [M+H]+ C25H45N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 502.293 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 502.293 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010067068 CCMSLIB00012247548 3009 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.739193 31120000.0 0 7.83093 9 0.00259399 331.247 1 temp/spectra_filtered.mgf3009 1 oxyphenonium LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+H]+ 331.25 348.253 1 N/A N/A CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 """InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1""" GFRUPHOKLBPHTQ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 331.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A GFRUPHOKLBPHTQ-UHFFFAOYSA-N GFRUPHOKLBPHTQ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012247548 CCMSLIB00012472260 5032 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.738193 4199000.0 0 1.43848 5 0.000610352 424.305 1 temp/spectra_filtered.mgf5032 1 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M]+ 424.304 424.305 0 N/A N/A CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) N/A 1 Positive CMMC-LIBRARY 424.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H40N4O4 VJIXBGBPARMDSX-UHFFFAOYSA-N VJIXBGBPARMDSX N/A N/A N/A Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012472260 CCMSLIB00012269747 5755 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.737943 338100.0 0 0.465104 4 0.000213623 459.302 1 temp/spectra_filtered.mgf5755 1 beta-Boswellic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-2H2O+K]+ 459.302 456.36 1 N/A N/A CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C """InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1""" NBGQZFQREPIKMG-PONOSELZSA-N 1 Positive PRIVATE-LIB 459.302 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H48O3 NBGQZFQREPIKMG-UHFFFAOYSA-N NBGQZFQREPIKMG Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Serratane triterpenoids|Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012269747 CCMSLIB00011434788 378 spectra_filtered.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.737254 188400.0 0 8.44208 8 0.00189209 224.128 1 temp/spectra_filtered.mgf378 1 Val-C5:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 224.126 201.136 1 N/A N/A CCCCC(NC(C(O)=O)C(C)C)=O InChI=1S/C10H19NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14) N/A 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 224.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H19NO3 KYADTFSCDZLZBP-UHFFFAOYSA-N KYADTFSCDZLZBP Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00011434788 CCMSLIB00000424739 7068 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.734682 393200.0 0 0.509333 5 0.000427246 838.835 1 temp/spectra_filtered.mgf7068 1 MS_Contaminant_Sodium_Formate_Cluster LC-ESI qTof Crude PDorrestein AMelnik M+H 838.835 68.007 0 3 Positive GNPS-LIBRARY 838.835 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424739 CCMSLIB00005739084 1831 spectra_filtered.mgf MASSBANK.mgf 0.734082 82300.0 0 0.0 5 0.0 211.144 1 temp/spectra_filtered.mgf1831 1 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005739084 CCMSLIB00005436336 7045 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.733889 826800.0 0 5.3273 11 0.00421143 790.532 1 temp/spectra_filtered.mgf7045 1 (2-aminoethoxy)[(2-[icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid LC-ESI qTof Commercial O Laprevote C-TAC M+Na 790.536 767.547 1 61216-62-4 3 Positive GNPS-LIBRARY 790.536 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436336 CCMSLIB00003139724 611 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.730079 3563000.0 0 2.03322 4 0.000396729 195.123 1 temp/spectra_filtered.mgf611 1 Spectral Match to Tetraethylene glycol from NIST14 ESI Q-TOF Isolated Data from Maria Maansson Data deposited by marjo M+H 195.123 0.0 1 112607 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 195.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139724 CCMSLIB00003137759 2854 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.728284 238200.0 0 1.43652 7 0.000396729 276.174 1 temp/spectra_filtered.mgf2854 1 Spectral Match to Cyclobenzaprine from NIST14 ESI QQQ Isolated Data from James McKerrow Data deposited by daniel M+H 276.174 275.167 1 303537 N/A CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31 InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 276.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H21N JURKNVYFZMSNLP-UHFFFAOYSA-N JURKNVYFZMSNLP N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137759 CCMSLIB00010068828 5026 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.726742 181100.0 0 3.99547 6 0.00299072 748.525 1 temp/spectra_filtered.mgf5026 1 PE(P-16:0/22:6); [M+H]+ C43H75N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 748.528 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 748.528 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010068828 CCMSLIB00010089449 3648 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.72617 1914000.0 0 1.60539 11 0.000915527 570.282 1 temp/spectra_filtered.mgf3648 1 PS(22:6/0:0); [M+H]+ C28H45N1O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 570.283 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 570.283 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010089449 CCMSLIB00005763046 3238 spectra_filtered.mgf MASSBANK.mgf 0.725147 241500.0 0 2.11992 6 0.000701904 331.099 1 temp/spectra_filtered.mgf3238 1 Massbank:LU017202 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]|Phenol, 4,4'-sulfonylbis[2-(2-propenyl)-|4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol ESI Hybrid FT Isolated Massbank Massbank M+H 331.1 0.0 1 41481-66-7 N/A OC1=C(CC=C)C=C(C=C1)S(=O)(=O)C1=CC(CC=C)=C(O)C=C1 1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 N/A 3 Positive MASSBANK 331.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H18O4S MTMKZABGIQJAEX-UHFFFAOYSA-N MTMKZABGIQJAEX Benzenoids Benzene and substituted derivatives Benzenesulfonyl compounds Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763046 CCMSLIB00003137987 3279 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.724285 257700.0 0 3.11274 5 0.000595093 191.179 1 temp/spectra_filtered.mgf3279 1 Spectral Match to 2,4,7,9-Tetramethyl-5-decyne-4,7-diol from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-2H2O 191.18 226.193 1 126863 N/A CC(C)CC(C)(C#CC(C)(CC(C)C)O)O InChI=1S/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3 N/A 3 Positive GNPS-NIST14-MATCHES 191.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A LXOFYPKXCSULTL-UHFFFAOYSA-N LXOFYPKXCSULTL Organic oxygen compounds Organooxygen compounds Carbonyl compounds N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137987 CCMSLIB00012267008 3013 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.723629 886000.0 0 1.72305 4 0.000396729 230.248 1 temp/spectra_filtered.mgf3013 1 Gemcadiol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+NH4]+ 230.248 230.225 1 N/A N/A CC(C)(CO)CCCCCCC(C)(C)CO """InChI=1S/C14H30O2/c1-13(2,11-15)9-7-5-6-8-10-14(3,4)12-16/h15-16H,5-12H2,1-4H3""" DJKWDKJYFYUEBQ-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 230.248 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H30O2 DJKWDKJYFYUEBQ-UHFFFAOYSA-N DJKWDKJYFYUEBQ Lipids and lipid-like molecules Fatty Acyls Fatty alcohols Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012267008 CCMSLIB00012441336 699 spectra_filtered.mgf MSNLIB-POSITIVE.mgf 0.723434 1240000.0 0 2.10923 6 0.000396729 188.092 1 temp/spectra_filtered.mgf699 1 NCGC00381347-01!5-acetamido-4-oxohexanoic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs [M+H]+ 188.092 187.084 1 N/A N/A CC(=O)NC(C)C(=O)CCC(=O)O InChI=1S/C8H13NO4/c1-5(9-6(2)10)7(11)3-4-8(12)13/h5H,3-4H2,1-2H3,(H,9,10)(H,12,13) QSRUAKBTZTXXLM-UHFFFAOYSA-N 1 Positive MSNLIB-POSITIVE 188.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H13NO4 QSRUAKBTZTXXLM-UHFFFAOYSA-N QSRUAKBTZTXXLM Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012441336 CCMSLIB00005436356 4785 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.721041 2321000.0 0 1.71586 10 0.00134277 782.566 1 temp/spectra_filtered.mgf4785 1 PC(16:0_18:1) - (2-{[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium LC-ESI qTof Commercial O Laprevote C-TAC M+Na 782.567 759.578 1 26853-31-6 3 Positive GNPS-LIBRARY 782.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436356 CCMSLIB00010088435 5776 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.720621 4077000.0 0 1.50824 4 0.000854492 566.55 1 temp/spectra_filtered.mgf5776 1 Cer(d18:1/18:0); [M+H]+ C36H72N1O3 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 566.551 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 566.551 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010088435 CCMSLIB00003138582 3878 spectra_filtered.mgf GNPS-NIST14-MATCHES.mgf 0.715274 168700.0 0 16.6885 4 0.00848389 508.375 1 temp/spectra_filtered.mgf3878 1 Spectral Match to 1-(1Z-Octadecenyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Karly Nisson Data deposited by fevargas M+H 508.367 0.0 1 97802556 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 508.367 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138582 CCMSLIB00010100925 5658 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.710917 292900.0 0 3.61546 7 0.00280762 776.556 1 temp/spectra_filtered.mgf5658 1 PE(P-18:0/22:6); [M+H]+ C45H79N1O7P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 776.559 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 776.559 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010100925 CCMSLIB00012261049 4989 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.706652 177700.0 0 3.68957 4 0.00161743 438.378 1 temp/spectra_filtered.mgf4989 1 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1 N/A N/A CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1 Positive PRIVATE-LIB 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Organic nitrogen compounds Organonitrogen compounds Oximes Monoterpenoids Monocyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012261049 CCMSLIB00010243317 5115 spectra_filtered.mgf GNPS-BILE-ACID-MODIFICATIONS.mgf 0.70614 3684000.0 0 2.09732 5 0.000793457 378.321 1 temp/spectra_filtered.mgf5115 1 """Candidate Nonhydroxylated bile acid (delta mass 17.0099; buddy atomic difference: -4C, 3H, 1N, 3O)""" LC-ESI Orbitrap Crude Pieter Dorrestein helenamrusso / mohantyipsita M+H 378.32 378.32 0 N/A N/A N/A N/A N/A 4 Positive GNPS-BILE-ACID-MODIFICATIONS 378.32 UPDATE-SINGLE-ANNOTATED-BRONZE Insilico N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010243317 CCMSLIB00012184056 4978 spectra_filtered.mgf CMMC-LIBRARY.mgf 0.705839 815000.0 0 0.271074 4 0.00012207 450.321 1 temp/spectra_filtered.mgf4978 1 Chenodeoxycholyl_glycine ESI Orbitrap Dorrestein Ipsita Mohanty M+H 450.321 449.314 1 O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(NCC(O)=O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1 InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 N/A 1 Positive CMMC-LIBRARY 450.321 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H43NO5 GHCZAUBVMUEKKP-GYPHWSFCSA-N GHCZAUBVMUEKKP Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012184056 CCMSLIB00012249978 6196 spectra_filtered.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.702863 1504600.0 0 12.1086 6 0.00823975 680.478 1 temp/spectra_filtered.mgf6196 1 Batebulast LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M+NH4]+ 680.486 331.226 1 N/A N/A CC(C)(C)c1ccc(OC(=O)C2CCC(CN=C(N)N)CC2)cc1 """InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22)""" HXLJIJAWKVNQNT-UHFFFAOYSA-N 1 Positive PRIVATE-LIB 680.486 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H29N3O2 HXLJIJAWKVNQNT-UHFFFAOYSA-N HXLJIJAWKVNQNT N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012249978 CCMSLIB00010097413 4351 spectra_filtered.mgf PNNL-LIPIDS-POSITIVE.mgf 0.702608 553400.0 0 3.82691 9 0.00201416 526.313 1 temp/spectra_filtered.mgf4351 1 PS(18:0/0:0); [M+H]+ C24H49N1O9P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 526.315 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 526.315 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010097413 CCMSLIB00005436353 4897 spectra_filtered.mgf GNPS-LIBRARY.mgf 0.700835 1117700.0 0 1.89656 8 0.00152588 804.549 1 temp/spectra_filtered.mgf4897 1 PC(16:0_20:4) - (2-{[3-(hexadecanoyloxy)-2-[icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium LC-ESI qTof Commercial O Laprevote C-TAC M+Na 804.551 781.562 1 35418-58-7 3 Positive GNPS-LIBRARY 804.551 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005436353