{"text_format":"3","workbook":"xlsx","n_sheets":2,"sheets":["Table S1","Table S2"],"not_rendered":{"defined_names":2},"read":"whole","date_system":"1900"}

{"sheet":"Table S1","index":0,"n_rows":111,"n_cols":11,"rows_kept":111,"merged":[[1,1,1,6],[1,7,1,10]]}
["Supplementary Table 1. Log-fold change abundances of most differentially ranked microbes across host phenotypes in comparison to the control group."]
[null,"Taxonomy",{"$nulls":5},"Log-fold change of abundances in comparison to the control group"]
["Amplicon sequence variant","Phylum","Class","Order","Family","Genera","Species","Non-obese high-depressive","Obese high-depressive","Obese-low depressive","BARIC"]
["TACGTAGGATCCGAGCGTTATCCGGAGTGACTGGGCGTAAAGAGTTGCGTAGGTGGTTCGATAAGCGAATAGTGAAATCTGGTGGCTCAACCATTCAGACTATTATTCGAACTGTTGAACTCGAGAGCAGAAGAGGTAGCTGGAATTTCT","TM7","TM7-3","CW040",{"$nulls":3},-0.682407849482682,-3.24604070387682,-0.679508720600678,-0.047836152705601]
["TACGTAGGATCCGAGCGTTATCCGGAGTGACTGGGCGTAAAGAGTTGCGTAGGCGGTTTGTTAAGTGAATAGTGAAATCTGGTGGCTCAACCATACAGGCTATTATTCAAACTGGCAAACTCGAGAGTGGTAGAGGTCACTGGAATTTCT","TM7","TM7-3",{"$nulls":4},3.18665624315343,2.49863254822889,2.31267331067316,0.001394272447327]
["TACGTAGGGAGCGAGCGTTATCCGGATTTATTGGGTGTAAAGGGTGCGTAGGCGGCTTTATAAGTCGGTGGTCTAAGTCCGAAGCTTAACTTCGGTTCGCCATTGAAACTGTAGAGCTTGAGTATGGAAGAGGTAAGTGGAATTTCTAGT","Tenericutes","Mollicutes","RF39",{"$nulls":3},4.00588930303654,1.73344164885679,1.3988738310694,-8.04544978349267e-05]
["TACGTAGGGAGCGAGCGTTATCCGGATTTATTGGGTGTAAAGCGTGTGTAGGCGGTTTTATAAGTCTAGGGTCTAAGCCCGGAGCTCAACTCCGGTTCGCCTTGGAAACTGTAAAACTTGAGTTTGGTAGAGGTAAATGGAATTTCTAGT","Tenericutes","Mollicutes","RF39",{"$nulls":3},-2.09212111776271,-2.90842855177721,2.24437631193392,-0.01031545489957]
["TACATAGGTCGCAAGCGTTATCCGGAATTATTGGGCGTAAAGCGTTCGTAGGCTGTTTATTAAGTCTGGAGTCAAATCCCAGGGCTCAACCCTGGCTCGCTTTGGATACTGGTAAACTAGAGTTGGATAGAGGTAAGCGGAATTCCATGT","Tenericutes","Mollicutes","Mycoplasmatales","Mycoplasmataceae","Mycoplasma",null,2.35600373799405,2.45532011784712,1.62593042377226,-0.128264504819414]
["TACGTAGGGGGCGAGCGTTGTCCGGAATTACTGGGCGTAAAGGGCACGCAGGCTGTGCTTCAAGTCAGCTGTAAAAGGATGCGGCTTAACCGTGTTATGCAGTTGAGACTGAGGTGCTGGAGTACCGGAGAGGCAAGTGGAATTCCCAGT","Synergistetes","Synergistia","Synergistales","Dethiosulfovibrionaceae","TG5",null,2.78943952078423,2.68882870473066,1.26853939417593,-0.036511701400629]
["TACGTAGGGGGCGAGCGTTGTCCGGAATTACTGGGCGTAAAGGGCACGCAGGCTGTGATTCAAGTCAGCTGTAAAAGGATGCGGCTTAACCGTGTTTAGCAGTTGAAACTGGATGACTGGAGTGCTGGAGAGGCAAGTGGAATTCCCAGT","Synergistetes","Synergistia","Synergistales","Dethiosulfovibrionaceae","TG5",null,2.08784354383549,3.06988930501142,1.80956312540762,-0.020925560369393]
["TACGTAGGTCTCAAGCGTTATCCGGATTTACTGGGCGTAAAGTGTCCGTAGTCTGATCTGTAAGTCTGTTTTCAAATCCTACGACTCAATCGTAGAAAGGGAATGGATACTGCAGATCTAGAAGTATCTAGGGGTTAGTGGAATTTCCGG","SR1",{"$nulls":5},-6.13741444890895,-0.892886998279896,0.327026690280365,0.026445452720621]
["TACGTAGGTCTCAAGCGTTATCCGGATTTACTGGGCGTAAAGTGTCCGTAGTCTGATCTGTAAGTCTGTTTTCAAATCCTACGACTCAATCGTAGAAAGGGAGTGGATACTGCAGATCTAGAAGTATCTAGGGGTTAGTGGAATTTCCGG","SR1",{"$nulls":5},-1.45221709554591,4.20971643723646,2.36761506918661,-0.084923318921825]
["CACGTAAGGGGCGAGCGTTGTTCGGAATTATTGGGCGTAAAGGGCATGTAGGCGGTTATGTAAGCCTGGTGTGAAATCCTGGGGCTTAACCCTAGAATAGCATTGGGTACTGTATAACTTGAATTACGGAAGGGAAACTGGAATTCCAAG","Spirochaetes","Spirochaetes","Spirochaetales","Spirochaetaceae","Treponema",null,1.1610685651978,1.34775732442835,1.79469188574545,-0.134310598819753]
["CACGTAAGGGGCGAGCGTTGTTCGGAATTATTGGGCGTAAAGGGCATGTAGGCGGTTAGGTAAGCCTGATGTGAAATCTACGAGCTTAACTCGTAAACTGCATTGGGTACTGCTTGACTTGAATCACGGAGGGGAAACCGGAATTCCAAG","Spirochaetes","Spirochaetes","Spirochaetales","Spirochaetaceae","Treponema",null,0.984953648396346,2.35631680287519,-0.737481390202118,-0.116990196853182]
["TACAGAGGGTGCAAGCGTTAATCGGAATTACTGGGCGTAAAGCGCGCGTAGGTGGTTTGTTAAGTTGAATGTGAAATCCCCGGGCTCAACCTGGGAACTGCATCCAAAACTGGCAAGCTAGAGTATGGTAGAGGGTAGTGGAATTTCCTG","Proteobacteria","Gammaproteobacteria","Pseudomonadales","Pseudomonadaceae","Pseudomonas","fragi",-2.44079064672389,10.0779000500599,-2.57339933987863,0.274540935308436]
["TACAGAGGGTGCAAGCGTTAATCGGAATTACTGGGCGTAAAGCGAGCGTAGGTGGTCATTTAAGTCAGATGTGAAATCCCCGGGCTTAACCTGGGAACTGCATCTGATACTGGGTGACTAGAGTAGGTGAGAGGGAAGTAGAATTCCAGG","Proteobacteria","Gammaproteobacteria","Pseudomonadales","Moraxellaceae","Moraxella",null,-4.04618596380153,-1.91673147879442,-5.140864645207,0.079011884183386]
["TACAGAGGGTGCGAGCGTTAATCGGAATTACTGGGCGTAAAGCGAGCGTAGGTGGCTAATTAAGTCACATGTGAAATCCCTGGGCTTAACCTAGGAACTGCATGTGATACTGGTTAGCTAGAGTATGTGAGAGGGGTGTAGAATTCCAGG","Proteobacteria","Gammaproteobacteria","Pseudomonadales","Moraxellaceae","Enhydrobacter",null,-4.37838839834132,1.705124405996,2.59250923517935,0.144548301250437]
["TACGGAGGGTGCGAGCGTTAATCGGAATAACTGGGCGTAAAGGGCACGCAGGCGGGCTTTTAAGTGAGGTGTGAAATCCCCGGGCTTAACCTGGGAATTGCATTTCAGACTGGGAGTCTAGAGTACTTTAGGGAGGGGTAGAATTCCACG","Proteobacteria","Gammaproteobacteria","Pasteurellales","Pasteurellaceae","Necropsobacter","rosorum",-3.13110303228297,-1.87635290823778,-2.88526466962106,0.015107963830927]
["TACGGAGGGTGCGAGCGTTAATCGGAATAACTGGGCGTAAAGGGCACGCAGGCGGCTATTTAAGTGAGGTGTGAAATCCCCGGGCTTAACCTGGGAATTGCATTTCAGACTGGGTAGCTAGAGTACTTTAGGGAGGGGTAGAATTCCATG","Proteobacteria","Gammaproteobacteria","Pasteurellales","Pasteurellaceae","Aggregatibacter","segnis",-0.856651061228898,2.74228048123518,1.99998986992829,0.089806993157366]
["TACGGAGGGTGCAAGCGTTAATCGGAATAACTGGGCGTAAAGGGCACGCAGGCGGCTATTTAAGTGAGGTGTGAAATCCCCGGGCTTAACCTGGGAATTGCATTTCAGACTGGGTAGCTAGAGTACTTTAGGGAGGGGTAGAATTCCACG","Proteobacteria","Gammaproteobacteria","Pasteurellales","Pasteurellaceae","Aggregatibacter","segnis",0.619659668751571,1.75531014599005,-0.234909568989349,0.119346622974375]
["TACGGAGGGTGCGAGCGTTAATCGGAATAACTGGGCGTAAAGGGCACGCAGGCGGATTTTTAAGTGAGGTGTGAAAGCCCCGGGCTTAACCTGGGAATTGCATTTCAGACTGGGAATCTAGAGTACTTTAGGGAGGGGTAGAATTCCACG","Proteobacteria","Gammaproteobacteria","Pasteurellales","Pasteurellaceae","Aggregatibacter","pneumotropica",-3.79113721197047,1.03792959250608,0.757489289081024,0.032467183322409]
["TACGGAGGGTGCGAGCGTTAATCGGAATAACTGGGCGTAAAGGGCACGCAGGCGGACTTTTAAGTGAGGTGTGAAATCCCCGGGCTTAACCTGGGAATTGCATTTCAGACTGGGGGTCTAGAGTACTTTAGGGAGGGGTAGAATTCCACG","Proteobacteria","Gammaproteobacteria","Pasteurellales","Pasteurellaceae","Aggregatibacter",null,-5.4341587955276,-1.23538673125109,-2.20336607571848,0.012562566102246]
["TACGGAGGGTGCAAGCGTTACTCGGAATCACTGGGCGTAAAGGACGCGTAGGCGGATTATCAAGTCTCTTGTGAAATCCTATGGCTTAACCATAGAACTGCTTGGGAAACTGGTAATCTAGAGTGAGGGAGAGGCAGATGGAATTGGTGG","Proteobacteria","Epsilonproteobacteria","Campylobacterales","Campylobacteraceae","Campylobacter",null,3.00089479143224,-0.274768831356373,3.37444290045493,0.144199450165728]
["TACGGAGGGTGCGAGCGTTAATCGGAATTACTGGGCGTAAAGCGCACGTAGGCTGTCATGTAAGTCAGGGGTGAAATCCCACGGCTCAACCGTGGAACTGCCCTTGATACTGCGTGACTTGAATCCGGGAGAGGGTGGCGGAATTCCAGG","Proteobacteria","Deltaproteobacteria","Desulfovibrionales","Desulfovibrionaceae","Desulfovibrio",null,1.32017934972844,-1.76647603712877,-3.30086496945627,0.00456165209482]
["TACGTAGGGTGCAAGCGTTAATCGGAATTACTGGGCGTAAAGCGAGCGCAGACGGTTACTTAAGCAGGATGTGAAATCCCCGGGCTCAACCTGGGAACTGCGTTCTGAACTGGGTGACTAGAGTGTGTCAGAGGGAGGTAGAATTCCACG","Proteobacteria","Betaproteobacteria","Neisseriales","Neisseriaceae","Neisseria","subflava",-3.20914935415187,-3.304502369984,-0.286379610264374,0.051217977554301]
["TACGTAGGGTGCGAGCGTTAATCGGAATTACTGGGCGTAAAGCGGGCGCAGACGGTTACTTAAGCGGGATGTGAAATCCCCGGGCTCAACCCGGGAACTGCGTTCCGAACTGGGTGGCTAGAGTGTGTCAGAGGGGGGTAGAATTCCACG","Proteobacteria","Betaproteobacteria","Neisseriales","Neisseriaceae","Neisseria","bacilliformis",-0.817955725840714,0.790789304153118,-3.20110109921701,0.137283582837084]
["TACGTAGGGTGCGAGCGTTAATCGGAATTACTGGGCGTAAAGCGGGCGCAGACGGTTACTTAAGCAGGATGTGAAATCCCCGGGCTCAACCTGGGAACTGCGTTCTGAACTGGGTAACTAGAGTGTGTCAGAGGGAGGTAGAATTCCACG","Proteobacteria","Betaproteobacteria","Neisseriales","Neisseriaceae","Neisseria",null,-1.69849204366603,1.24804346062342,-4.27349642392404,-0.048059703651121]
["TACGTAGGGTGCGAGCGTTAATCGGAATTACTGGGCGTAAAGCGAGCGCAGACGGTTACTTAAGCAGGATGTGAAATCCCCGGGCTTAACCTGGGAACTGCGTTCTGAACTGGGTAGCTAGAGTATGTCAGAGGGGGGTAGAATTCCACG","Proteobacteria","Betaproteobacteria","Neisseriales","Neisseriaceae","Eikenella",null,-2.70470094030299,-2.81215417586168,-1.50160816785104,0.135555808097819]
["TACGTAGGGTGCGAGCGTTAATCGGAATTACTGGGCGTAAAGCGTGCGCAGGCGGTTGTGCAAGACAGGTGTGAAATCCCCGGGCTTAACCTGGGAACTGCACTTGTGACTGCACGGCTAGAGTACGGTAGAGGGGGATGGAATTCCGCG","Proteobacteria","Betaproteobacteria","Burkholderiales","Comamonadaceae","Rubrivivax",null,-8.31727742498317,-4.59667146406969,2.57408776406042,0.100635666996935]
["TACGAAGGGGGCTAGCGTTGCTCGGAATCACTGGGCGTAAAGGGCGCGTAGGCGGCCGATTAAGTCGGGGGTGAAAGCCTGTGGCTCAACCACAGAATTGCCTTCGATACTGGTTGGCTTGAGACCGGAAGAGGACAGCGGAACTGCGAG","Proteobacteria","Alphaproteobacteria","Rhizobiales","Methylobacteriaceae",null,null,0.547148472615096,-3.133932473286,-0.266091619694306,-0.097346957176229]
["TACGTATGTCTCGAGCGTTACCCGGAATTACTGGGTGTAAAGGGTTTGTAGGTTGGTGAATAAGTCAGGTATGAAAGACCGGAGCTTAACTCCGAGTTTGTGCTTGAAACTGTTGACCTAGAATCAGGGAGAGGTAAGCGGAATTCTAAG","GN02","BD1-5",{"$nulls":4},5.3468241756638,5.73635494507948,3.11820908907645,0.127173934728602]
["TACGTATGTCTCGAGCGTTACCCGGAATTACTGGGTGTAAAGGGTTTGTAGGTTGGTAAATAAGTCAGGTATGAAAGACCGGAGCTTAACTCCGAGTTTGTGCTTGAAACTGTTGACCTAGAATCAGGGAGAGGTAAGCGGAATTCTAAG","GN02","BD1-5",{"$nulls":4},-3.58896636312404,-1.6016145964702,-4.4626157629133,-0.008268910794756]
["TACGTATGTCTCGAGCGTTACCCGGAATAACTGGGTGTAAAGGGTTTGTAGGTTGATTGTTAAGTCAGATATGAAAGACCGAAGCTTAACTTCGAGTTAGTATTTGAAACTGGCTATCTAGAATCAGGGAGAGGTAAGCGGAATTCTAAG","GN02","BD1-5",{"$nulls":4},0.0776200359543298,4.91227686204115,-1.48305157300241,0.072947998196581]
["TACGTATGTCTCGAGCGTTACCCGGAATAACTGGGTGTAAAGGGTTTGTAGGTTGATGGTTAAGTCAGATATGAAAGACCGAAGCTTAACTTCGAGTTAGTATTTGAAACTGACTATCTAGAATCAGGGAGAGGTAAGCGGAATTCTAAG","GN02","BD1-5",{"$nulls":4},-0.349562161616471,0.367603180781994,2.72073885325186,0.013067987412909]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCTGACAAGTCAGGGGTGAAAACCTGCGGCTCAACCGCAGGCCTGCCTTTGAAACTGTAAGGCTGGAGTACCGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,3.52508265430531,2.34522807397047,-0.23621777173288,-0.146018113344213]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCTAACAAGTCAGGGGTGAAAACCTGCGGCTCAACCGCAGGCTTGCCTTTGAAACTGTAAGGCTGGAGTACCGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,2.72623724768362,1.67286675967375,0.288568104541229,-0.069596357046863]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCTAACAAGTCAGGGGTGAAAACCTGCGGCTCAACCGCAGGCTTGCCTTTGAAACTGTAAGGCTGGAGTATCGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,2.68601593280635,1.20009641148249,0.584025586879181,0.133744542152384]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCTTACAAGTCAGGGGTGAAAACCTGCGGCTCAACCGCAGGCCTGCCTTTGAAACTGTTAGGCTGGAGTACCGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,-0.139742844752457,2.97579037942091,-1.07653239842661,-0.004454753696224]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCAGATAAGTCTGGGGTGAAAACTTGCGGCTCAACCGCAAGCCTGCCCTGGAAACTATGCGGCTAGAGTACTGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,-1.83012198751369,-3.45508563719591,-2.61121014233835,-0.134842734187147]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCTGACAAGTCAGGGGTGAAAACCTGCGGCTCAACCGCAGGCCTGCCTTTGAAACTGTTAGGCTGGAGTACCGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,-0.401255601100114,-0.922092082126942,2.93062313917868,0.081528891474703]
["TACGTATGTCGCGAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCAGATAAGTCCGAGGTGAAAACTGCCGGCTCAACCAGCAGCTTGCCTTGGAAACTACCTGGCTAGAGTATTGGAGAGGTGGACGGAACTACACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,0.439420229740951,1.87324893273512,2.52828099850409,-0.228907357304594]
["TACGTATGTCGCAAGCGTTATCCGGAATTATTGGGCATAAAGGGCATCTAGGCGGCCCTGTAAGTCTAGGGTGAAAACCTGCGGCTCAACCGCAGGCCTGCCCCGGAAACTACAGGGCTAGAGTGCCGGAGAGGTGGACGGAACTGCACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae","Leptotrichia",null,-1.52501296346584,-1.15262282095751,-0.301434074604584,0.102841411382654]
["TACGTATGTCGCAAGCGTTATCCGGAATTATTGGGCTTAAAGGGCATCTAGGCGGTTTTTCAAGTCAGGGGTGAAAACTTATGGCTCAACCATAAGCTTGCCTTTGAAACTGAAAAACTAGAGTACTGGAAAGGTGGGTGGAACTACACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae",null,null,-2.97963809316554,6.87494718827406,2.24953595820658,-0.356139953582784]
["TACGTATGTCGCAAGCGTTATCCGGAATTATTGGGCTTAAAGGGCATCTAGGCGGTATAACAAGTTGAAGGTGAAAAGCTGTAGCTCAACTATAGTCTTGCCTACAAAACTGTAATACTAGAGTACTGGAAAGGTGGGTGGAACTACACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae",null,null,-0.661675685099747,1.69286405839125,-2.81751803036935,0.055415008813837]
["TACGTATGTCGCAAGCGTTATCCGGAATTATTGGGCTTAAAGGGCATCTAGGCGGTTTTTCAAGTCAGGGGTGAAAACTTATGGCTCAACTATAAGCTTGCCTTTGAAACTGAAAGACTAGAGTACTGGAAAGGTGGGTGGAACTACACG","Fusobacteria","Fusobacteriia","Fusobacteriales","Leptotrichiaceae",null,null,1.24644733125767,0.185729143993053,-0.397860323154999,-0.152336175888082]
["TACGTATGTCACAAGCGTTATCCGGATTTATTGGGCGTAAAGCGCGTCTAGGCGGTTAATTAAGTCTGATGTGAAAATGCGGAGCTCAACTCCGTATTGCGTTGGAAACTGGTTAACTAGAGTACTGGAGAGGTAAGCGGAACTACAAGT","Fusobacteria","Fusobacteriia","Fusobacteriales","Fusobacteriaceae","Fusobacterium",null,1.52505553419194,0.443417129890118,-4.24280003186472,0.012545746416548]
["TACGTATGTCACAAGCGTTATCCGGATTTATTGGGCGTAAAGCGCGTCTAGGTGGTTATGTAAGTCTGATGTGAAAATGCAGGGCTCAACTCTGTATTGCGTTGGAAACTGTATAACTAGAGTACTGGAGAGGTAAGCGGAACTACAAGT","Fusobacteria","Fusobacteriia","Fusobacteriales","Fusobacteriaceae","Fusobacterium",null,-0.307436936549332,-1.38483989439806,-0.667402301991058,-0.111265595405599]
["TACGTAGGTGGCGAGCGTTATCCGGAATTATTGGGCGTAAAGGGTGCGTAGGCGGCCGACTAAGTTCAAGGTGAAAGCGTGGGGCTCAACCCCATAAAGCCTTGGATACTGGTTGGCTGGAGTACTGGAGAGGGTAGTGGAATTCCATGT","Firmicutes","Erysipelotrichi","Erysipelotrichales","Erysipelotrichaceae","Bulleidia",null,3.09933552796445,-0.876508118732777,1.79052340511076,0.017969933003882]
["TACGTAGGTGGCAAGCGTTGTCCGGAATTATTGGGCGTAAAGCGCGCGCAGGCGGATCGGTCAGTCTGTCTTAAAAGTTCGGGGCTTAACCCCGTGATGGGATGGAAACTGCCAATCTAGAGTATCGGAGAGGAAAGTGGAATTCCTAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Veillonella","dispar",-3.59006738012233,-2.0079616328319,-0.624994550907684,-0.022572786881825]
["TACGTAGGTGGCAAGCGTTGTCCGGAATTATTGGGCGTAAAGCGCGCGCAGGCGGATTGGTCAGTCTGTCTTAAAAGTTCGGGGCTTAACCCCGTGATGGGATGGAAACTACCAATCTAGAGTATCGGAGAGGAAAGTGGAATTCCTAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Veillonella","dispar",-1.64154099767604,-3.29032743178209,-4.17039278622873,0.159411792308787]
["TACGTAGGTGGCGAGCGTTGTCCGGAATCATTGGGCGTAAAGGGAGCGCAGGCGGGCATGTAAGTCTTTCTTAAAAGTGCGGGGCTCAACCCCGTGATGGGAAAGAAACTATATGTCTTGAGTACAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Selenomonas","noxia",-3.1899566585342,0.635211346522961,1.02878483656638,0.082136560828188]
["TACGTAGGTGGCGAGCGTTGTCCGGAATCATTGGGCGTAAAGGGAGCGCAGGCGGCCGTGTAAGTCTTGCTTAAAAGTTCGGGGCTCAACCCCGTGATGGGCAAGAAACTATATGGCTTGAGTGCAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Selenomonas",null,2.74192210937342,10.0853272656361,-0.047472988331391,-0.23751338884165]
["TACGTAGGTGGCGAGCGTTGTCCGGAATCATTGGGCGTAAAGGGAGCGCAGGCGGGCTTATCAGTCTTTCTTAAAAGTTCGGGGCTCAACCCCGTGATGGGAAAGAAACTATAAGTCTTGAGTACAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Selenomonas",null,-0.80520843809047,2.93939089574018,-0.225057636463715,-0.072163946329853]
["TACGTAGGTGGCGAGCGTTGTCCGGAATTATTGGGCGTAAAGGGAGCGCAGGCGGGCATATCAGTCCATCTTAAAAGTGCGGGGCTCAACCCCGTGAGGGGATGGAAACTGTATGCCTTGAGTGCAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Selenomonas",null,-0.359188073329118,1.93615388669172,2.91001942280524,-0.120382520704767]
["TACGTAGGTGGCGAGCGTTGTCCGGAATCATTGGGCGTAAAGGGAGCGCAGGCGGGCATATAAGTCTTTCTTAAAAGTGCGGGGCTCAACCCCGTGATGGGAAAGAAACTATATGTCTTGAGTACAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Selenomonas",null,-3.85155295675197,-3.13290393553576,-4.21894243832834,-0.004328250288269]
["TACGTAGGTGGCGAGCGTTGTCCGGAATCATTGGGCGTAAAGGGAGCGCAGGCGGGCATGTAAGTCTTTCTTAAAAGTTCGGGGCTCAACCCCGTGATGGGAAAGAAACTATATGTCTTGAGTACAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Selenomonas",null,-0.00435303991236946,-1.27448237143358,-2.61846903439767,0.107728098184565]
["TACGTAGGTGGCGAGCGTTGTCCGGAATGATTGGGCGTAAAGGGAGCGCAGGTGGGACGGTAAGTCCTTCTTAAAAGGCAGGGGCTCAGCCCCTGTAAGGGAAGGAAACTATCGATCTTGAGTGCCGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Schwartzia",null,0.814271098919723,4.35329472817579,-0.148903642857147,0.039296705872515]
["TACGTAGGTGGCAAGCGTTGTCCGGAATGATTGGGCGTAAAGGGCGCGCAGGCGGCTGTGTAAGTCTGTCTAGAAAGTGCGGGGCTAAACCCCGTGAGAGGATGGAAACTGGACAGCTGAGAGTGTCGGAGAGGAAAGCGGAATTCCTAG","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Megasphaera",null,0.0671873157700036,3.31209862031141,1.27758332613699,0.044155192226866]
["TACGTAGGTGGCAAGCGTTGTCCGGAATGATTGGGCGTAAAGGGCGCGCAGGCGGCCGGCCAAGTCTGTCTAAAAAGTGCGGGGCTTAACCCCGTGAGGGGAGAGAAACTGGCCGGCTGAGAGTGTCGGAGAGGAAAGCGGAATTCCTAG","Firmicutes","Clostridia","Clostridiales","Veillonellaceae","Megasphaera",null,0.657120949574325,2.51898085869947,0.696156348025726,-0.160959462969801]
["TACGTAGGTGGCGAGCGTTGTCCGGAATCATTGGGCGTAAAGGGAGCGCAGGCGGGCATGCAAGTCCATCTTAAAAGCGCGGGGCCCAACCCCGCGAGGGGATGGAAACTGCGTGCCTTGAGTGCAGGAGAGGAAAGCGGAATTCCCAGT","Firmicutes","Clostridia","Clostridiales","Veillonellaceae",null,null,-1.77324437444606,0.54023814000288,-2.01072100278146,0.108644609004954]
["TACGTAGGGGGCAAGCGTTATCCGGAATTACTGGGCGTAAAGGGTGCGTAGGCGGCTAGTTAAGTCGAGGTTAAAAGGCAGTGGCTCAACTACTGTTGGGCCTTGAAACTAATTAGCTTGAGTATAGGAGAGGAAAGTGGAATTCCCGGT","Firmicutes","Clostridia","Clostridiales","Peptostreptococcaceae",null,null,3.00956440622411,0.483472226039562,-0.303486620152069,-0.184011216609976]
["TACGTAGGGGGCAAGCGTTATCCGGAATTACTGGGCGTAAAGGGTGCGTAGGCGGCTAATTAAGTCGAGGTTAAAAGGCAGTAGCTCAACTATTGTTGGGCCTTGAAACTAATTAGCTTGAGTATAGGAGAGGAAAGTGGAATTCCCGGT","Firmicutes","Clostridia","Clostridiales","Peptostreptococcaceae",null,null,-5.63511800115505,-3.17467248640856,-3.53269461270578,-0.008234001099369]
["TACGTAGGGGGCAAGCGTTATCCGGATTTACTGGGTGTAAAGGGAGCGCAGACGGCGATGCAAGTCTGAAGTGAAAGGCGTGGGCTCAACCCATGAACTGCTTTGGAAACTGTATAGCTTGAGTGTCGGAGGGGTAAGCGGAATTCCTAG","Firmicutes","Clostridia","Clostridiales","Lachnospiraceae","Lachnoanaerobaculum","orale",1.15191317255101,-0.489323498829212,2.57173242691748,-0.060248687266609]
["TACGTAGGGGGCAAGCGTTATCCGGATTTACTGGGTGTAAAGGGAGCGCAGGCGGTTTGGCAAGTTGAGAGTGGAAGCAGGGGGCTCAACCCCTTGACTGCTCCCAAAACTGTTAAACTTGAGTATGGGAGAGGCAGGCGGAATTCCTAG","Firmicutes","Clostridia","Clostridiales","Lachnospiraceae","Catonella",null,-3.20131635015407,-2.36580169401964,0.942993487155365,0.034876626581648]
["TACGTAGGGGGCAAGCGTTATCCGGATTTACTGGGTGTAAAGGGAGCGCAGGCGGTTTTGCAAGTTGAGAGTGGAAGCAGGGGGCTCAACCCCCTGACTGCTCCCAAAACTGTAGGACTTGAGTATGGGAGAGGCAGGCGGAATTCCTAG","Firmicutes","Clostridia","Clostridiales","Lachnospiraceae","Catonella",null,0.41356802637181,2.9644824246327,2.48756262186758,0.009394072592953]
["TACGTATGGAGCAAGCGTTATCCGGATTTACTGGGTGTAAAGGGAGCGCAGACGGTTATGCAAGTCTGAAGTGAAAAACCACGGCTCAACTGTGGTCTTGCTTTGGAAACTGTGTAACTAGAGTGTCGGAAGGGTAAGCGGAATTCCTAG","Firmicutes","Clostridia","Clostridiales","Lachnospiraceae","Butyrivibrio",null,2.96547583396039,-0.008938552959767,0.008838142192291,0.018714968711832]
["TACGTAGGGGGCGAGCGTTATCCGGAATTATTGGGCGTAAAGAGTGCGTAGGTGGTTATCTAAGCGTGGGGTGAAAGGCAGTGGCTTAACCATTGTAAGCCTTGCGAACTGGATAGCTTGAGTGCAGGAGGGGAAAGTGGAATTCCTAGT","Firmicutes","Clostridia","Clostridiales","[Mogibacteriaceae]","Anaerovorax",null,-4.68301772420802,-0.852988125904408,0.160552943980621,-0.005489147602817]
["TACGTAGGGGGCAAGCGTTATCCGGAATTATTGGGCGTAAAGAGTGCGTAGGTGGTCTACTAAGCGCGAGGTGAAAGGCAATGGCTCAACCATTGTTAGCCTTGCGAACTGGCAGACTTGAGTGCAAGAGAGGAAAGCGGAATTCCTAGT","Firmicutes","Clostridia","Clostridiales","[Mogibacteriaceae]",null,null,2.63403267318806,4.59192859925428,-0.010136162006928,-0.006537302731773]
["TACGTAGGGGGCGAGCGTTGTCCGGAATGACTGGGCGTAAAGGGTGCGTAGGTGGTTTAATAAGTTAGAAGTGTAATACCCAGGGCTTAACTCGGGTGCTGCTTCTAAAACTGTTAGGCTTGAGTGTAGTAGAGGAAAGCGGAATTCAAT","Firmicutes","Clostridia",{"$nulls":4},-0.0198092395583656,2.61834275521437,1.11306085709326,-0.141591313629648]
["TACGTAGGTGGCAAGCGTTGTCCGGATTTATTGGGCGTAAAGCGAGTGCAGGCGGCTCGATAAGTCTGATGTGAAAGCCTTCGGCTCAACCGGAGAATTGCATCAGAAACTGTCGAGCTTGAGTACAGAAGAGGAGAGTGGAACTCCATG","Firmicutes","Bacilli","Lactobacillales","Lactobacillaceae","Lactobacillus","iners",-1.33539676015773,-0.537557484730091,-2.64505175229318,0.141884718687037]
["TACGTAGGTGGCAAGCGTTGTCCGGATTTATTGGGCGTAAAGCGAGTGCAGGCGGTTCAATAAGTCTGATGTGAAAGCCTTCGGCTCAACCGGAGAATTGCATCAGAAACTGTTGAACTTGAGTGCAGAAGAGGAGAGTGGAACTCCATG","Firmicutes","Bacilli","Lactobacillales","Lactobacillaceae","Lactobacillus",null,-0.27258371656337,-1.28527248106798,0.890890206134247,0.106144969017008]
["TACGTAGGTGGCAAGCGTTATCCGGAATTATTGGGCGTAAAGCGCGCGTAGGCGGTTTTTTAAGTCTGATGTGAAAGCCCACGGCTCAACCGTGGAGGGTCATTGGAAACTGGAAAACTTGAGTGCAGAAGAGGAAAGTGGAATTCCATG","Firmicutes","Bacilli","Bacillales","Staphylococcaceae","Staphylococcus",null,-2.72978925054469,-4.37728488646349,0.113500798976349,-0.026884411796233]
["TACGGAGGATGCGAGCGTTATCCGGAATCATTGGGTTTAAAGGGTCTGTAGGCGGGCTGGTAAGTCAGAGGTGAAAGCGCTTAGCTCAACTAAGCAACTGCCTTTGAAACTGCTGGTCTTGAATGGTTGTGAAGTAGTTGGAATGTGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","Flavobacteriaceae","Capnocytophaga","ochracea",1.58537567312321,2.9238604287068,1.55052896860831,-0.059357527046701]
["TACGGAGGATGCGAGCGTTATCCGGAATCATTGGGTTTAAAGGGTCTGTAGGCGGGCGATTAAGTCAGAGGTGAAAGCACTGAGCTCAACTGAGTAACTGCCTTTGAAACTGATTGTCTTGAATACTTACGAAGTAGCTGGAATGTGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","Flavobacteriaceae","Capnocytophaga",null,3.39166075641713,1.53038036622206,-0.809419428074432,-0.071349866091511]
["TACGGAGGATGCGAGCGTTATCCGGAATCATTGGGTTTAAAGGGTCTGTAGGCGGGTTATTAAGTCAAGGGTGAAAGTTTGTTGCTTAACGATAAAATTGCCTTTGATACTGGTAGTCTTGAATTTTTGTGAAGTTGCTGGAATGTGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","Flavobacteriaceae","Capnocytophaga",null,-3.11335515325465,-1.08795750342211,-1.30214861508615,0.057424422950247]
["TACGGAGGATGCGAGCGTTATCCGGAATCATTGGGTTTAAAGGGTCCGTAGGCGGGCTGATAAGTCAGAGGTGAAAGCGCTTAGCTCAACTAAGCAACTGCCTTTGAAACTGTTAGTCTTGAATGATTGTGAAGTAGTTGGAATGTGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","Flavobacteriaceae","Capnocytophaga",null,-2.07281779592433,1.54678998686472,-0.820014749729706,-0.155898127108118]
["TACGGAGGATGCGAGCGTTATCCGGAATCATTGGGTTTAAAGGGTCCGTAGGCGGGCTAATAAGTCAGAGGTGAAAGCGCTCAGCTCAACTGAGCAACTGCCTTTGAAACTGTTAGTCTTGAATGATTGTGAAGTAGTTGGAATGTGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","Flavobacteriaceae","Capnocytophaga",null,-3.83683490102687,-4.25829351149401,-3.25935629483469,-0.056998885571262]
["TACGGAGGGTGCAAGCGTTATCCGGATTTATTGGGTTTAAAGGGTCCGTAGGTGGGCTGATAAGTCAGCGGTGAAATCCTGCAGCTTAACTGTAGAACTGCCGTTGATACTGTTAGCCTTGAGTGTATTTGAAGTGGCTGGAATAAGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","[Weeksellaceae]",null,null,4.19262993986211,0.911296544448528,1.19649639252417,-0.047335902097872]
["TACGGAGGGTGCAAGCGTTATCCGGACTTATTGGGTTTAAAGGGTCCGTAGGCGGGTTATTAAGTCAGTGGTGAAATCTCATAGCTCAACTATGAAACTGCCATTGATACTGATAGTCTTGAGTATATTTGAAGTAGCTGGAATAAGTAG","Bacteroidetes","Flavobacteriia","Flavobacteriales","[Weeksellaceae]",null,null,-5.04315614049831,-2.69612968169054,-4.62314060803659,0.033943292350272]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGTGTAGGCGGTTTGTTAAGCGTGTTGTGAAATTTAGATGCTCAACATTTAACTTGCAGCGCGAACTGTCAGACTTGAGTACACGCAACGTATGCGGAATTCATGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","pallens",-0.864185803584244,-3.00041234694323,-0.148363147938324,-0.024039536117813]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGTGTAGGCGGTTTGTTAAGCGTGTTGTGAAATTTAGATGCTCAACATTTAACTTGCAGCGCGAACTGGCGAACTTGAGTGCACACAACGTATGCGGAATTCATGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","pallens",0.976548916645858,-2.93815601073107,1.2829258096575,0.068210896701315]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGTGTAGGCGGTTTGTTAAGCGTGTTGTGAAATTTAGGTGCTCAACATTTAACTTGCAGCGCGAACTGGCGAACTTGAGTGCACACAACGTATGCGGAATTCATGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","pallens",-2.03421019857326,-0.854661109073963,-2.27687481518991,0.126908783466318]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCTGGAGATTAAGTGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCATACTGGTTTCCTTGAGTACGCACAACGTTGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","melaninogenica",2.66705561334691,1.34035312928358,2.06840297106497,-0.043510283678076]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCTGGAGATTAAGTGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCATACTGGTTTCCTTGAGTACGCACAACGTTGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","melaninogenica",-3.60292481725612,-4.19759023390612,-2.26193884488351,-0.159199516623518]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCTGGAGATTAAGTGTGTTGTGAAATGTAGACGCTCAACGTCTGAATTGCAGCGCATACTGGTTTTCTTGAGTACGCACAACGTTGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","melaninogenica",0.00538993532261589,7.09874689377943,5.91400786761038,-0.158727745860121]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGGAGATTAAGTGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCATACTGGTTTCCTTGAGTACGCACAACGTTGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","melaninogenica",-1.45417689626613,1.70329183139006,3.96616956118338,0.056159284562567]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGGAGATTAAGTGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCATACTGGTTTCCTTGAGTACGCACAACGTTGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella","melaninogenica",-0.806112521342423,-1.0605477114757,2.5705468905329,-0.1330707551532]
["TACGGAAGGTCCTAGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTTTTATAAGCGTGTTGTGAAATGTACGGGCTCAACCTGTGATTTGCAGCGCGAACTGTATGACTTGAGTACGTTGGAAGTAGGCGGAATTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,4.06239367181859,0.060490486995373,-1.8469684469343,-0.029837156980535]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGCAGGTGCTCAACGTCTGCACTGCAGCGCGAACTGGTCCACTAGAGTGTGCACAACGCAGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,3.73959458524785,0.573068735973034,2.38518791917555,-0.019093313588998]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGGGGATTAAGTGTGTTGTGAAATGTAGGCGCCCAACGTCTGACTTGCAGCGCATACTGGTTCCCTTGAGTACGCGCAACGCCGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,2.81411146277985,0.638363299743328,1.05553707007162,-0.06501743510296]
["TACGGAAGGTCCTGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGCAGGTGCTCAACGTCTGCACTGCAGCGCGAACTGGTCCACTTGAGTGTGCACAACGCAGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,-3.11077021902004,-1.05658400259813,-2.28677109357126,-0.047603736500493]
["TACGGAAGGTCCCGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCGAACTGGTTCACTTGAGTGTGCGCAACGCAGGCGGAATTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,0.503013140507552,3.57738673485914,-0.637393270695282,0.035969626755217]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGCAGGTGCTCAACGTCTGCACTGCAGCGCGAACTGGTCCACTTGAGTGTGCGCAACGCAGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,2.19529599601826,3.05819165505568,0.615141357219147,-0.106928910463354]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCTGCCGTTTAAGCGTGTTGTGAAATGTACCGGCTCAACCGGTGATGTGCAGCGCGAACTGGATGGCTTGAGTTCGAAGAGGGAATGCGGAACTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,0.983459359951827,-3.74236667357286,0.378287876880096,0.046088759452799]
["TACGGAAGGTCCTGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCGAACTGGTTCACTTGAGTGTGCGCAACGCAGGCGGAATTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,-1.43909310644069,-3.28271663390001,1.97176874700777,0.022036169321039]
["TACGGAAGGTCCAGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCTGCCGTTTAAGCGTGTTGTGAAATGTACCGGCTCAACCGGTGATGTGCAGCGCGAACTGGATGGCTTGAGTACGAAGAGGGAATGCGGAACTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,2.12206948453984,-0.45303201876482,3.04607715729468,0.127982129008272]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGTAGACGCTCAACGTCTGACTTGCAGCGCGAACTGGTTCACTTGAGTGTGCGCAACGCAGGCGGAATTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,-0.751445763758805,0.874555108920727,2.76533302191489,-0.006478059440157]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGTAGACGCTCAACGTCTGAATTGCAGCGCGAACTGGTTCACTTGAGTATGCGCAACGTAGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,-1.47888230626979,0.71457564629713,-4.33656242963083,0.069513600916365]
["TACGGAAGGTCCGGGCGTTATCCGGATTTATTGGGTTTAAAGGGAGCGTAGGCCGTGGATTAAGCGTGTTGTGAAATGTAGACGCTCAACGTCTGAATTGCAGCGCGAACTGGTTCACTTGAGTATGCACAACGTAGGCGGAATTCGTCG","Bacteroidetes","Bacteroidia","Bacteroidales","Prevotellaceae","Prevotella",null,1.42605245763859,-0.912898423298206,0.239832247531341,0.14215897455881]
["TACGGAGGATGCGAGCGTTATCCGGATTTATTGGGTTTAAAGGGTGCGTAGGTTGTTCGGTAAGTCAGCGGTGAAACCTGAACGCTCAACGTTCAGCCTGCCGTTGAAACTGCCGGGCTTGAGTTCAGCGGCGGCAGGCGGAATTCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Porphyromonadaceae","Porphyromonas",null,-1.23942279165187,7.96224033631483,-3.53680781003244,0.255183522254923]
["TACGGAGGATGCGAGCGTTATCCGGATTTATTGGGTTTAAAGGGTGCGTAGGCGGCCTGTTAAGTCAGCGGTGAAATCTAGGAGCTTAACTCCTAAATTGCCATTGAAACTGGCGGGCTTGAGTGTAGATGAGGTAGGCGGAATGCGTGG","Bacteroidetes","Bacteroidia","Bacteroidales","Porphyromonadaceae","Porphyromonas",null,-0.388994210414078,2.78818082608381,0.052785123622345,0.004540913403729]
["TACGGAAGGTCCGGGCGTTATCCGGAATTATTGGGTTTAAAGGGAGCGCAGGCGGGAGTGTAAGTCAGCTGTTAAATATCAGAGCCCAACTCTGTTATGCAGTTGAAACTATATTTCTTGAGTACGCACAGGGATGGCGGAATTCAGGGT","Bacteroidetes","Bacteroidia","Bacteroidales","[Paraprevotellaceae]","[Prevotella]","tannerae",-1.11332368200221,-3.51845920286974,-3.12988594647653,0.159369070679644]
["TACGGAGGATGCGAGCGTTATCCGGATTTATTGGGTTTAAAGGGTGCGTAGGCTGTTGGATAAGTCAGCGGTGAAATCACCACGCTTAACGTGTTGTGTGCCGTTGAAACTGTCCAGCTTGAATGCGCTCGTCGTGAGAGGAATGTGTGG","Bacteroidetes","Bacteroidia","Bacteroidales",{"$nulls":3},2.84496671611867,0.538701949493084,-1.16424444791086,-0.056153589262864]
["TACGGAGGATGCAAGCGTTATCCGGATTTATTGGGTTTAAAGGGTGCGTAGGCCGTTGTGCAAGTCAGAGGTGAAATTGTGGGGCTCAACTCCGCCGCTGCCTTTGAAACTGCATGACTTGAATCCTGTTGCCGTGGGAGGAATGAGTAG","Bacteroidetes","Bacteroidia","Bacteroidales",{"$nulls":3},1.80063558275304,1.36990960858861,0.461409295833038,-0.13974181130459]
["TACGTAGGGTGCAAGCGTTATCCGGAATTATTGGGCGTAAAGGGCTCGTAGGCGGTTCGTCGCGTCCGGTGTGAAAGTCCATCGCTTAACGGTGGATCCGCGCCGGGTACGGGCGGGCTTGAGTGCGGTAGGGGAGACTGGAATTCCCGG","Actinobacteria","Actinobacteria","Bifidobacteriales","Bifidobacteriaceae","Bifidobacterium",null,1.57669461423955,-1.94105279646715,-2.69919851895578,0.010619514287213]
["TACGTAGGGCGCGAGCGTTGTCCGGAATTATTGGGCGTAAAGAGCTTGTAGGCGGTTTGTCGCGTCTGCTGTGAAAGGCCGGGGCTTAACCCCGTGTATTGCAGTGGGTACGGGCAGACTAGAGTGCAGTAGGGGAGACTGGAACTCCTG","Actinobacteria","Actinobacteria","Actinomycetales","Micrococcaceae","Rothia","mucilaginosa",-0.699184888056901,-3.29634177885851,-2.87717417355783,-0.012112285345098]
["TACGTAGGGCGCGAGCGTTGTCCGGAATTATTGGGCGTAAAGAGCTTGTAGGCGGTTGGTCACGTCTGCTGTGAAAGGCCGGGGCTTAACTCCGGTTTTGCAGTGGGTACGGGCTAACTAGAGTGCAGTAGGGGAGACTGGAATTCCTGG","Actinobacteria","Actinobacteria","Actinomycetales","Micrococcaceae","Rothia","aeria",-0.397208684138444,0.826349435226116,3.48234375838034,-0.00608642339637]
["TACGTAGGGTGCGAGCGTTATCCGGAATTATTGGGCGTAAAGAGCTCGTAGGCGGTTTGTCGCGTCTGTCGTGAAAGTCCGGGGCTTAACCCCGGATCTGCGGTGGGTACGGGCAGACTAGAGTGCAGTAGGGGAGACTGGAATTCCTGG","Actinobacteria","Actinobacteria","Actinomycetales","Micrococcaceae","Micrococcus",null,-1.17330002134242,-3.08026969633898,-1.30853918668039,-0.084739103316566]
["TACGTAGGGTGCGAGCGTTGTCCGGAATTACTGGGCGTAAAGGGCTCGTAGGTGGTTTGTCGCGTCGTCTGTGAAATTCCGGGGCTTAACTCCGGGCGTGCAGGCGATACGGGCATAACTTGAGTACTGTAGGGGTAACTGGAATTCCTG","Actinobacteria","Actinobacteria","Actinomycetales","Corynebacteriaceae","Corynebacterium",null,-1.18681954687038,-2.90369737349352,-0.692386661732269,-0.059525159522197]
["TACGTAGGGCGCGAGCGTTGTCCGGATTTATTGGGCGTAAAGAGCTCGTAGGTGGTTCGTCGCGTCTGTCGTGAAAGCCAGCAGCTTAACTGTTGGTCTGCGGTGGGTACGGGCGGGCTTGAGTGCGGTAGGGGAGATTGGAATTCCTGG","Actinobacteria","Actinobacteria","Actinomycetales","Actinomycetaceae","Mobiluncus",null,3.00244248563847,-1.41980135641893,1.38722159985297,-0.189392309039137]
["TACGTAGGGCGCGAGCGTTGTCCGGAATTATTGGGCGTAAAGGGCTTGTAGGCGGCTGGTCGCGTCTGCCGTGAAATCCTCTGGCTCAGCTGGGGGCGTGCGGTGGGTACGGGCTGGCTTGAGTGCGGTAGGGGAGACTGGAACTCCTGG","Actinobacteria","Actinobacteria","Actinomycetales","Actinomycetaceae","Actinomyces",null,0.671236759968612,0.070399878398571,2.27296073261492,0.087114100009898]

{"sheet":"Table S2","index":1,"n_rows":250,"n_cols":37,"rows_kept":250}
["Supplementary Table 2. List of metabolites detected in saliva samples of obese, depressed and  comorbid obese-depressed adults."]
[]
["#Scan#","Adduct","CAS_Number","Charge","Compound_Name","Compound_Source","Data_Collector","ExactMass","FileScanUniqueID","INCHI","INCHI_AUX","Instrument","IonMode","Ion_Source","LibMZ","LibraryName","LibraryQualityString","Library_Class","MQScore","MZErrorPPM","MassDiff","NumberHits","Organism","PI","Precursor_MZ","Pubmed_ID","RT_Query","SharedPeaks","Smiles","SpecCharge","SpecMZ","SpectrumFile","SpectrumID","TIC_Query","UpdateWorkflowName","tags","internalFilename"]
[591,"M+H",60184,1,"Spectral Match to L-Tyrosine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf591","N/A","N/A","QqQ","Positive","ESI",182.081,"lib-00032.mgf","Bronze",3,0.999952,0,0,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",182.081,"N/A",0,7,"N/A",1,182.081,"specs_ms.mgf","CCMSLIB00003137613",33130000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3897,"M+H",65827,1,"Spectral Match to L-Methionine, N-acetyl- from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3897","N/A","N/A","QqQ","Positive","ESI",192.069,"lib-00032.mgf","Bronze",3,0.99911,1.58889,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",192.069,"N/A",0,8,"N/A",1,192.069,"specs_ms.mgf","CCMSLIB00003137772",854000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2623,"[M+H]+","73-22-3",1,"Massbank:BML01185 L-Tryptophan","Isolated","Massbank",0,"spectra/specs_ms.mgf2623","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)","N/A","LC-ESI-QTOF","Positive","ESI",205.097,"lib-00004.mgf","Bronze",3,0.997329,0.520785,0.000106812,1,"MASSBANK","Putative Massbank Match",205.097,"N/A",0,7,"C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N",1,205.097,"specs_ms.mgf","CCMSLIB00000205165",3454000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10189,"M+H","2457-80-9",0,"5'-METHYLTHIOADENOSINE","Commercial standard","Prasad",297.09,"spectra/specs_ms.mgf10189","N/A","N/A","Q-Exactive Plus","Positive","LC-ESI",298.1,"lib-00016.mgf","Gold",1,0.995976,12.0801,0.00360107,1,"GNPS-EMBL-MCF","Alexandrov Theodore",298.1,439176,0,7,"CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O",1,298.096,"specs_ms.mgf","CCMSLIB00000577895",688000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[7006,"M+H-H2O",552636,1,"Spectral Match to Tropic acid from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf7006","N/A","N/A","Q-TOF","Positive","ESI",149.06,"lib-00032.mgf","Bronze",3,0.99579,2.04734,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",149.06,"N/A",0,6,"N/A",1,149.06,"specs_ms.mgf","CCMSLIB00003136298",4700000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1189,"M+H","N/A",1,"Spectral Match to Tyr-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1189","N/A","N/A","Q-TOF","Positive","ESI",295.164,"lib-00032.mgf","Bronze",3,0.993742,2.37801,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",295.164,"N/A",0,11,"N/A",1,295.165,"specs_ms.mgf","CCMSLIB00003138902",2448800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5539,"M+H",134623,1,"Spectral Match to Diethyltoluamide from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf5539","InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3","N/A","qTof","Positive","LC-ESI",192.138,"lib-00032.mgf","Bronze",3,0.993114,0.55591,0.000106812,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",192.138,"N/A",0,6,"O=C(N(CC)CC)c1cccc(C)c1",1,192.138,"specs_ms.mgf","CCMSLIB00003137365",2231200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[235,"M+H","63-91-2",0,"L-PHENYLALANINE","Commercial standard","Prasad",165.079,"spectra/specs_ms.mgf235","N/A","N/A","Q-Exactive Plus","Positive","LC-ESI",166.09,"lib-00016.mgf","Gold",1,0.992315,22.8758,0.00379944,1,"GNPS-EMBL-MCF","Alexandrov Theodore",166.09,6140,0,7,"c1(C[C@@H](C(=O)O)N)ccccc1",1,166.086,"specs_ms.mgf","CCMSLIB00000577901",39420000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[5866,"M+H","63-68-3",1,"METHIONINE","Commercial","Kelly Weldon",149.051,"spectra/specs_ms.mgf5866","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","Orbitrap","Positive","ESI",150.058,"lib-00015.mgf","Gold",1,0.991066,2.64383,0.000396729,1,"GNPS-MSMLS","Dorrestein",150.058,"N/A",0,7,"CSCC[C@H](N)C(O)=O",1,150.058,"specs_ms.mgf","CCMSLIB00005464040",27470000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[329,"M+H",60184,1,"Spectral Match to L-Tyrosine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf329","N/A","N/A","QqQ","Positive","ESI",182.081,"lib-00032.mgf","Bronze",3,0.990982,0.586615,0.000106812,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",182.081,"N/A",0,7,"N/A",1,182.081,"specs_ms.mgf","CCMSLIB00003137613",147400000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2692,"M+H",97789,1,"Spectral Match to N-Lauroylsarcosine from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf2692","N/A","N/A","QqQ","Positive","ESI",272.221,"lib-00032.mgf","Bronze",3,0.990831,1.45738,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",272.221,"N/A",0,7,"N/A",1,272.221,"specs_ms.mgf","CCMSLIB00003136448",2568000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12010,"M+H",138798,0,"N-ACETYL-D-TRYPTOPHAN","Commercial standard","Prasad",246.1,"spectra/specs_ms.mgf12010","N/A","N/A","Q-Exactive Plus","Positive","LC-ESI",247.11,"lib-00016.mgf","Gold",1,0.990811,9.69459,0.00239563,1,"GNPS-EMBL-MCF","Alexandrov Theodore",247.11,439917,0,10,"O=C([C@@H](Cc1c[nH]c2c1cccc2)NC(C)=O)O",1,247.108,"specs_ms.mgf","CCMSLIB00000577920",3173000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[11690,"M+H",832973,1,"Spectral Match to DL-Indole-3-lactic acid from NIST14","Isolated","Data deposited by quinnr",0,"spectra/specs_ms.mgf11690","N/A","N/A","Q-TOF","Positive","ESI",206.081,"lib-00032.mgf","Bronze",3,0.990677,1.48085,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Dorrestein/Knight",206.081,"N/A",0,7,"N/A",1,206.081,"specs_ms.mgf","CCMSLIB00003136107",876000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5970,"M+H",17364168,1,"Spectral Match to Lyso-PC(16:0) from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf5970","N/A","N/A","Q-TOF","Positive","ESI",496.339,"lib-00032.mgf","Bronze",3,0.99053,0.79931,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Julia Gauglitz",496.339,"N/A",0,9,"N/A",1,496.339,"specs_ms.mgf","CCMSLIB00003140032",1000200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[19,"M+H",78513,1,"Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf19","N/A","N/A","HCD","Positive","ESI",399.25,"lib-00032.mgf","Bronze",3,0.990459,1.52875,0.000610352,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",399.25,"N/A",0,12,"N/A",1,399.251,"specs_ms.mgf","CCMSLIB00003140225",2342000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10737,"M+H","N/A",1,"Spectral Match to Ile-Met from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf10737","N/A","N/A","QqQ","Positive","ESI",263.142,"lib-00032.mgf","Bronze",3,0.989972,0,0,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",263.142,"N/A",0,9,"N/A",1,263.142,"specs_ms.mgf","CCMSLIB00003137900",966100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7102,"M+H","1492-23-5",1,"O-SUCCINYL-HOMOSERINE","Commercial","Kelly Weldon",219.074,"spectra/specs_ms.mgf7102","InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)","N/A","Orbitrap","Positive","ESI",220.082,"lib-00015.mgf","Gold",1,0.989016,1.80264,0.000396729,1,"GNPS-MSMLS","Dorrestein",220.082,"N/A",0,9,"C(COC(=O)CCC(=O)O)C(C(=O)O)N",1,220.082,"specs_ms.mgf","CCMSLIB00005464411",3450000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[955,"M+H","N/A",1,"Lauryl diethanolamide","Commercial","CASMI2016",0,"spectra/specs_ms.mgf955","InChI=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"," ","Orbitrap"," Positive","LC-ESI",288.253,"lib-00027.mgf","Gold",1,0.988321,1.05871,0.000305176,1,"CASMI","CASMI",288.253,8123,0,8,"CCCCCCCCCCCC(=O)N(CCO)CCO",1,288.253,"specs_ms.mgf","CCMSLIB00000579850",1484000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[490,"M-2H2O+H","131-48-6",1,"N-ACETYLNEURAMINATE","Commercial","Kelly Weldon",309.106,"spectra/specs_ms.mgf490","InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1","N/A","Orbitrap","Positive","ESI",274.092,"lib-00015.mgf","Gold",1,0.988075,1.11341,0.000305176,1,"GNPS-MSMLS","Dorrestein",274.092,"N/A",0,11,"CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O",1,274.092,"specs_ms.mgf","CCMSLIB00005464463",1295800,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[3942,"M+H","N/A",1,"Spectral Match to Phe-Val from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3942","N/A","N/A","Q-TOF","Positive","ESI",265.154,"lib-00032.mgf","Bronze",3,0.987177,1.15094,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",265.154,"N/A",0,6,"N/A",1,265.154,"specs_ms.mgf","CCMSLIB00003137478",3092000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1615,"M+H","N/A",1,"Spectral Match to Tyr-Pro from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1615","N/A","N/A","QqQ","Positive","ESI",279.133,"lib-00032.mgf","Bronze",3,0.98709,1.85861,0.000518799,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",279.133,"N/A",0,9,"N/A",1,279.134,"specs_ms.mgf","CCMSLIB00003137020",15808100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1152,"M+H","N/A",1,"Spectral Match to Phe-Thr from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1152","N/A","N/A","Q-TOF","Positive","ESI",267.133,"lib-00032.mgf","Bronze",3,0.986629,1.9421,0.000518799,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",267.133,"N/A",0,10,"N/A",1,267.134,"specs_ms.mgf","CCMSLIB00003135539",1789100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2829,"M+H","N/A",1,"Spectral Match to Phe-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2829","N/A","N/A","Q-TOF","Positive","ESI",279.17,"lib-00032.mgf","Bronze",3,0.98492,0.437262,0.00012207,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",279.17,"N/A",0,9,"N/A",1,279.17,"specs_ms.mgf","CCMSLIB00003134492",7850000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2618,"M+H",50299122,1,"Spectral Match to Thr-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2618","N/A","N/A","Q-TOF","Positive","ESI",233.149,"lib-00032.mgf","Bronze",3,0.984845,1.70161,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Julia Gauglitz",233.149,"N/A",0,12,"N/A",1,233.149,"specs_ms.mgf","CCMSLIB00003140084",4101000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3056,"[M+H]+","N/A",1,"PIPERINE","isolated","MoNA:VF-NPL-QEHF000639",0,"spectra/specs_ms.mgf3056","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","ESI-QFT","positive","N/A",286.144,"lib-00029.mgf","Bronze",3,0.984744,3.19953,0.000915527,1,"MONA","MoNA",286.144,"N/A",0,11,"N/A",1,286.143,"specs_ms.mgf","CCMSLIB00004691702",13272500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2625,"M+H","N/A",1,"Spectral Match to Ile-Leu from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf2625","N/A","N/A","QqQ","Positive","ESI",245.186,"lib-00032.mgf","Bronze",3,0.984144,1.24467,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",245.186,"N/A",0,6,"N/A",1,245.186,"specs_ms.mgf","CCMSLIB00003138930",14277800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5873,"M+H",2577404,1,"Spectral Match to Phe-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf5873","N/A","N/A","Q-TOF","Positive","ESI",313.155,"lib-00032.mgf","Bronze",3,0.984,7.3089,0.00228882,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",313.155,"N/A",0,7,"N/A",1,313.153,"specs_ms.mgf","CCMSLIB00003136393",5672900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9944,"M+H",3303319,1,"Spectral Match to Leu-Leu from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf9944","N/A","N/A","Q-TOF","Positive","ESI",245.186,"lib-00032.mgf","Bronze",3,0.983212,0,0,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",245.186,"N/A",0,7,"N/A",1,245.186,"specs_ms.mgf","CCMSLIB00003139983",8139600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9939,"[M+H]+","519-09-5",1,"Massbank:EA282310 Benzoylecgonine| 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid","Isolated","Massbank",0,"spectra/specs_ms.mgf9939","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)","N/A","LC-ESI-ITFT","Positive","ESI",290.139,"lib-00004.mgf","Bronze",3,0.982905,2.10365,0.000610352,1,"MASSBANK","Putative Massbank Match",290.139,"N/A",0,9,"CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O",1,290.138,"specs_ms.mgf","CCMSLIB00000211576",8252900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[626,"M+H",16875277,1,"Spectral Match to Thr-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf626","N/A","N/A","Q-TOF","Positive","ESI",267.134,"lib-00032.mgf","Bronze",3,0.981695,1.82785,0.000488281,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",267.134,"N/A",0,12,"N/A",1,267.134,"specs_ms.mgf","CCMSLIB00003135017",4876000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7600,"[M]+","N/A",1,"Massbank:PB006006 Sinapine|2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium","Isolated","Massbank",0,"spectra/specs_ms.mgf7600","1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1","N/A","LC-ESI-QTOF","Positive","ESI",310.165,"lib-00004.mgf","Bronze",3,0.981494,2.55818,0.000793457,1,"MASSBANK","Putative Massbank Match",310.165,"N/A",0,6,"C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC",1,310.164,"specs_ms.mgf","CCMSLIB00000222420",740100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1897,"M+H",3303319,1,"Spectral Match to Leu-Leu from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf1897","N/A","N/A","Q-TOF","Positive","ESI",245.186,"lib-00032.mgf","Bronze",3,0.981233,0.809036,0.000198364,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",245.186,"N/A",0,6,"N/A",1,245.186,"specs_ms.mgf","CCMSLIB00003139983",7857700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5864,"M+H","N/A",1,"Spectral Match to Phe-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf5864","N/A","N/A","Q-TOF","Positive","ESI",279.17,"lib-00032.mgf","Bronze",3,0.980695,0,0,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",279.17,"N/A",0,8,"N/A",1,279.17,"specs_ms.mgf","CCMSLIB00003134492",1938000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7139,"M+H",537553,1,"Spectral Match to N-Acetyl-L-tyrosine from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf7139","N/A","N/A","Q-TOF","Positive","ESI",224.092,"lib-00032.mgf","Bronze",3,0.980537,1.29374,0.000289917,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",224.092,"N/A",0,8,"N/A",1,224.092,"specs_ms.mgf","CCMSLIB00003139111",2232200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1665,"M+H",372758,1,"Spectral Match to L-Citrulline from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf1665","N/A","N/A","Q-TOF","Positive","ESI",176.103,"lib-00032.mgf","Bronze",3,0.97969,0,0,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",176.103,"N/A",0,6,"N/A",1,176.103,"specs_ms.mgf","CCMSLIB00003136000",9702000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[8,"M+H","N/A",1,"sphingosin C16 (Artifact)-emf","Crude","N/A",0,"spectra/specs_ms.mgf8","N/A","N/A","Orbitrap","Positive","LC-ESI",274.274,"lib-00013.mgf","Bronze",3,0.978993,1.44647,0.000396729,1,"GNPS-LIBRARY","emf",274.274," ",0,9,"N/A",1,274.274,"specs_ms.mgf","CCMSLIB00005463721",2611000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10978,"[M+H]+","738-70-5",1,"Massbank:EA019910 Trimethoprim|2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine|5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine","Isolated","Massbank",0,"spectra/specs_ms.mgf10978","1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)","N/A","LC-ESI-ITFT","Positive","ESI",291.145,"lib-00004.mgf","Bronze",3,0.978337,1.36265,0.000396729,1,"MASSBANK","Putative Massbank Match",291.145,"N/A",0,11,"c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC",1,291.145,"specs_ms.mgf","CCMSLIB00000207449",4826900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2604,"M+H","69-89-6",1,"XANTHINE","Commercial","Kelly Weldon",152.033,"spectra/specs_ms.mgf2604","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","Orbitrap","Positive","ESI",153.041,"lib-00015.mgf","Gold",1,0.97739,3.88845,0.000595093,1,"GNPS-MSMLS","Dorrestein",153.041,"N/A",0,6,"O=C1NC2=C(NC=N2)C(=O)N1",1,153.04,"specs_ms.mgf","CCMSLIB00005464098",1929000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[3819,"M+H","N/A",1,"Spectral Match to Val-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3819","N/A","N/A","Q-TOF","Positive","ESI",265.155,"lib-00032.mgf","Bronze",3,0.977034,2.30187,0.000610352,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",265.155,"N/A",0,7,"N/A",1,265.154,"specs_ms.mgf","CCMSLIB00003137123",1247700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11932,"M+H","N/A",1,"Spectral Match to Val-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf11932","N/A","N/A","Q-TOF","Positive","ESI",265.155,"lib-00032.mgf","Bronze",3,0.976885,3.33771,0.00088501,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",265.155,"N/A",0,6,"N/A",1,265.154,"specs_ms.mgf","CCMSLIB00003137123",1743700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5475,"M+H",3386183,1,"Spectral Match to Nonaethylene glycol from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf5475","N/A","N/A","QqQ","Positive","ESI",415.254,"lib-00032.mgf","Bronze",3,0.976556,0.734914,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",415.254,"N/A",0,11,"N/A",1,415.254,"specs_ms.mgf","CCMSLIB00003135822",7475000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2,"M+H",122112,1,"Spectral Match to Sulfadimethoxine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2","N/A","N/A","Q-TOF","Positive","ESI",311.08,"lib-00032.mgf","Bronze",3,0.97651,0.686714,0.000213623,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",311.08,"N/A",0,14,"N/A",1,311.08,"specs_ms.mgf","CCMSLIB00003138938",31230000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5438,"M+H","N/A",1,"Spectral Match to Val-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf5438","N/A","N/A","Q-TOF","Positive","ESI",265.155,"lib-00032.mgf","Bronze",3,0.975901,33.9525,0.00900269,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",265.155,"N/A",0,6,"N/A",1,265.164,"specs_ms.mgf","CCMSLIB00003137123",2041600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1881,"M+H",6665163,1,"Spectral Match to Ser-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1881","N/A","N/A","Q-TOF","Positive","ESI",219.134,"lib-00032.mgf","Bronze",3,0.975046,0.487426,0.000106812,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",219.134,"N/A",0,9,"N/A",1,219.134,"specs_ms.mgf","CCMSLIB00003139078",18642200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6418,"M+H",5579668,1,"Spectral Match to Decaethylene glycol from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf6418","N/A","N/A","QqQ","Positive","ESI",459.28,"lib-00032.mgf","Bronze",3,0.974597,0.664466,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",459.28,"N/A",0,6,"N/A",1,459.28,"specs_ms.mgf","CCMSLIB00003135910",13142100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12162,"M+H",2315653,1,"Spectral Match to p-tert-Octylphenol nonaglycol ether from NIST14","Isolated","Data deposited by eriche",0,"spectra/specs_ms.mgf12162","N/A","N/A","QqQ","Positive","ESI",603.406,"lib-00032.mgf","Bronze",3,0.972279,5.96791,0.00360107,1,"GNPS-NIST14-MATCHES","Data from Piel, Dittmann",603.406,"N/A",0,13,"N/A",1,603.41,"specs_ms.mgf","CCMSLIB00003135994",771600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10986,"[M+H]+","723-46-6",1,"Massbank:EA029803 Sulfamethoxazole|4-Amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide|4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide","Isolated","Massbank",0,"spectra/specs_ms.mgf10986","1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)","N/A","LC-ESI-ITFT","Positive","ESI",254.059,"lib-00004.mgf","Bronze",3,0.970998,0.36036,9.15527e-05,1,"MASSBANK","Putative Massbank Match",254.059,"N/A",0,9,"c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1",1,254.059,"specs_ms.mgf","CCMSLIB00000208206",1055000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4512,"M+H",7512176,1,"Spectral Match to N-Acetyl-D-glucosamine from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf4512","N/A","N/A","Q-TOF","Positive","ESI",222.097,"lib-00032.mgf","Bronze",3,0.969444,0.893142,0.000198364,1,"GNPS-NIST14-MATCHES","Data from Rob Knight ",222.097,"N/A",0,9,"N/A",1,222.097,"specs_ms.mgf","CCMSLIB00003139012",2421000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1249,"M+H",50362,1,"Spectral Match to Cocaine from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf1249","N/A","N/A","QqQ","Positive","APCI",304.154,"lib-00032.mgf","Bronze",3,0.968949,0.301008,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from System Wide MS course ",304.154,"N/A",0,8,"N/A",1,304.154,"specs_ms.mgf","CCMSLIB00003137682",2140400,"UPDATE-SINGLE-ANNOTATED-BRONZE","Alkaloid, illicit drug||Tropane Alkaloid","specs_ms.mgf"]
[10611,"M+H","N/A",1,"Spectral Match to Ile-Trp from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf10611","N/A","N/A","QqQ","Positive","ESI",318.181,"lib-00032.mgf","Bronze",3,0.966781,0.671388,0.000213623,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",318.181,"N/A",0,10,"N/A",1,318.181,"specs_ms.mgf","CCMSLIB00003137880",1105000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12767,"M+H",58220,1,"Spectral Match to Testosterone from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf12767","N/A","N/A","QqQ","Positive","ESI",289.216,"lib-00032.mgf","Bronze",3,0.966458,1.05518,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",289.216,"N/A",0,12,"N/A",1,289.216,"specs_ms.mgf","CCMSLIB00003140228",663400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5648,"[M+H]+","22839-47-0",1,"Massbank:EA277009 Aspartame|3-amino-4-[(1-benzyl-2-keto-2-methoxy-ethyl)amino]-4-keto-butyric acid","Isolated","Massbank",0,"spectra/specs_ms.mgf5648","1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)","N/A","LC-ESI-ITFT","Positive","ESI",295.129,"lib-00004.mgf","Bronze",3,0.966055,2.3783,0.000701904,1,"MASSBANK","Putative Massbank Match",295.129,"N/A",0,14,"COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N",1,295.128,"specs_ms.mgf","CCMSLIB00000210812",15390000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2487,"M+H",155840,1,"Spectral Match to N-.alpha.-Acetyl-L-arginine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2487","N/A","N/A","Q-TOF","Positive","ESI",217.13,"lib-00032.mgf","Bronze",3,0.965755,2.31907,0.00050354,1,"GNPS-NIST14-MATCHES","Data from Kevin Bush",217.13,"N/A",0,10,"N/A",1,217.13,"specs_ms.mgf","CCMSLIB00003134488",2143000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[8601,"M+H",6809707,1,"Spectral Match to Undecaethylene glycol from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf8601","N/A","N/A","QqQ","Positive","ESI",503.305,"lib-00032.mgf","Bronze",3,0.964655,1.81903,0.000915527,1,"GNPS-NIST14-MATCHES","Data from James McKerrow",503.305,"N/A",0,10,"N/A",1,503.306,"specs_ms.mgf","CCMSLIB00003138750",25540000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11727,"M+H-H2O",1686142,1,"Spectral Match to .alpha.-Pinene oxide from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf11727","N/A","N/A","HCD","Positive","ESI",135.117,"lib-00032.mgf","Bronze",3,0.964573,2.2586,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",135.117,"N/A",0,6,"N/A",1,135.117,"specs_ms.mgf","CCMSLIB00003138450",264200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12109,"M+H",3386183,1,"Spectral Match to Nonaethylene glycol from NIST14","Isolated","Data deposited by eriche",0,"spectra/specs_ms.mgf12109","N/A","N/A","QqQ","Positive","ESI",415.25,"lib-00032.mgf","Bronze",3,0.964428,20.5043,0.0085144,1,"GNPS-NIST14-MATCHES","Data from Piel",415.25,"N/A",0,6,"N/A",1,415.259,"specs_ms.mgf","CCMSLIB00003136412",589900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[969,"[M+H]+","N/A",1,"1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid","isolated","MoNA:VF-NPL-QEHF007964",0,"spectra/specs_ms.mgf969","InChI=1S/C20H26O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,22,23)","N/A","ESI-QFT","positive","N/A",315.195,"lib-00029.mgf","Bronze",3,0.964045,0.290464,9.15527e-05,1,"MONA","MoNA",315.195,"N/A",0,12,"N/A",1,315.195,"specs_ms.mgf","CCMSLIB00004699027",1477200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6949,"M+H-H2O",948310687,1,"Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf6949","N/A","N/A","HCD","Positive","ESI",279.232,"lib-00032.mgf","Bronze",3,0.963537,2.5137,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",279.232,"N/A",0,11,"N/A",1,279.231,"specs_ms.mgf","CCMSLIB00003137820",290900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4665,"M+H",13433095,1,"Spectral Match to .alpha.-L-Asp-L-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf4665","N/A","N/A","QqQ","Positive","ESI",281.112,"lib-00032.mgf","Bronze",3,0.963147,2.1712,0.000610352,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",281.112,"N/A",0,11,"N/A",1,281.113,"specs_ms.mgf","CCMSLIB00003136757",1433000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[375,"M+H","N/A",1,"Spectral Match to Pro-Arg from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf375","N/A","N/A","Q-TOF","Positive","ESI",272.171,"lib-00032.mgf","Bronze",3,0.962526,2.24253,0.000610352,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",272.171,"N/A",0,13,"N/A",1,272.172,"specs_ms.mgf","CCMSLIB00003137278",9481000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10914,"[M+H]+","29122-68-7",1,"Massbank:EA016904 Atenolol|2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide","Isolated","Massbank",0,"spectra/specs_ms.mgf10914","1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)","N/A","LC-ESI-ITFT","Positive","ESI",267.17,"lib-00004.mgf","Bronze",3,0.962273,2.28451,0.000610352,1,"MASSBANK","Putative Massbank Match",267.17,"N/A",0,10,"CC(C)NCC(O)COc1ccc(cc1)CC(N)=O",1,267.169,"specs_ms.mgf","CCMSLIB00000207205",116700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1612,"M+H","N/A",1,"Spectral Match to Leu-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1612","N/A","N/A","Q-TOF","Positive","ESI",279.17,"lib-00032.mgf","Bronze",3,0.960981,0.437262,0.00012207,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",279.17,"N/A",0,7,"N/A",1,279.17,"specs_ms.mgf","CCMSLIB00003137982",20460400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3890,"M+H",13588959,1,"Spectral Match to Leu-Val from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3890","N/A","N/A","Q-TOF","Positive","ESI",231.17,"lib-00032.mgf","Bronze",3,0.960828,1.32014,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",231.17,"N/A",0,6,"N/A",1,231.17,"specs_ms.mgf","CCMSLIB00003135133",7841400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3904,"M+H","N/A",1,"Spectral Match to Leu-Ile from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3904","N/A","N/A","Q-TOF","Positive","ESI",245.186,"lib-00032.mgf","Bronze",3,0.959935,1.24467,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",245.186,"N/A",0,6,"N/A",1,245.186,"specs_ms.mgf","CCMSLIB00003137691",1500000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[507,"M+NH4",4618182,1,"Spectral Match to Lactulose from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf507","N/A","N/A","QqQ","Positive","ESI",360.15,"lib-00032.mgf","Bronze",3,0.959845,0,0,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",360.15,"N/A",0,12,"N/A",1,360.15,"specs_ms.mgf","CCMSLIB00003137665",8239600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9942,"M+H",2615158,1,"Spectral Match to Hexaethylene glycol from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf9942","N/A","N/A","HCD","Positive","ESI",283.175,"lib-00032.mgf","Bronze",3,0.959841,0,0,1,"GNPS-NIST14-MATCHES","Data from Rob Knight ",283.175,"N/A",0,7,"N/A",1,283.175,"specs_ms.mgf","CCMSLIB00003134614",3907500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3359,"M+H","N/A",1,"Spectral Match to PyroGlu-Pro from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf3359","N/A","N/A","Q-TOF","Positive","ESI",227.103,"lib-00032.mgf","Bronze",3,0.959297,2.21723,0.00050354,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",227.103,"N/A",0,7,"N/A",1,227.102,"specs_ms.mgf","CCMSLIB00003135898",1833300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2611,"M+H",3918943,1,"Spectral Match to Val-Val from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2611","N/A","N/A","QqQ","Positive","ESI",217.155,"lib-00032.mgf","Bronze",3,0.958763,1.40534,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",217.155,"N/A",0,6,"N/A",1,217.155,"specs_ms.mgf","CCMSLIB00003138752",4797600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[337,"M+H",74793,1,"Spectral Match to L-Arginine from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf337","N/A","N/A","QqQ","Positive","ESI",175.119,"lib-00032.mgf","Bronze",3,0.958438,0,0,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",175.119,"N/A",0,8,"N/A",1,175.119,"specs_ms.mgf","CCMSLIB00003135748",6403000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2832,"M+H","N/A",1,"Spectral Match to Arg-Ile from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2832","N/A","N/A","Q-TOF","Positive","ESI",288.202,"lib-00032.mgf","Bronze",3,0.957702,2.43546,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Julia Gauglitz",288.202,"N/A",0,12,"N/A",1,288.203,"specs_ms.mgf","CCMSLIB00003140066",4188000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9672,"M+H",83885,1,"Spectral Match to (-)-Riboflavin from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf9672","N/A","N/A","Q-TOF","Positive","ESI",377.145,"lib-00032.mgf","Bronze",3,0.957368,1.8611,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",377.145,"N/A",0,9,"N/A",1,377.146,"specs_ms.mgf","CCMSLIB00003138317",230100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6359,"M+2H]","N/A",1,"Spectral Match to Ile-Ile-Lys from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf6359","N/A","N/A","QqQ","Positive","ESI",187.144,"lib-00032.mgf","Bronze",3,0.956499,0.48921,186.137,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",187.144,"N/A",0,9,"N/A",2,187.144,"specs_ms.mgf","CCMSLIB00003139389",1226000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5887,"M+H","N/A",1,"Spectral Match to Phe-Glu from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf5887","N/A","N/A","Q-TOF","Positive","ESI",295.129,"lib-00032.mgf","Bronze",3,0.955279,2.68851,0.000793457,1,"GNPS-NIST14-MATCHES","Data from System Wide MS course ",295.129,"N/A",0,10,"N/A",1,295.128,"specs_ms.mgf","CCMSLIB00003135218",5596200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1194,"M+H-H2O","N/A",1,"Spectral Match to 9(10)-EpOME from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf1194","N/A","N/A","HCD","Positive","ESI",279.231,"lib-00032.mgf","Bronze",3,0.953348,1.85796,0.000518799,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",279.231,"N/A",0,11,"N/A",1,279.232,"specs_ms.mgf","CCMSLIB00003134812",1614000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6848,"M+H",85449,1,"Spectral Match to Phthalic anhydride from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf6848","N/A","N/A","HCD","Positive","ESI",149.023,"lib-00032.mgf","Bronze",3,0.952402,2.04784,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",149.023,"N/A",0,6,"N/A",1,149.023,"specs_ms.mgf","CCMSLIB00003138998",807000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6421,"M+H",14992622,1,"Spectral Match to Acetyl-DL-carnitine from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf6421","N/A","N/A","HCD","Positive","ESI",204.123,"lib-00032.mgf","Bronze",3,0.952202,0,0,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",204.123,"N/A",0,6,"N/A",1,204.123,"specs_ms.mgf","CCMSLIB00003134907",3683000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7121,"M+H",544310,1,"Spectral Match to Palmitoyl ethanolamide from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf7121","N/A","N/A","Q-TOF","Positive","ESI",300.289,"lib-00032.mgf","Bronze",3,0.952137,0.304882,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",300.289,"N/A",0,6,"N/A",1,300.289,"specs_ms.mgf","CCMSLIB00003134732",214400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[94,"M-H2O+H","n/a",1,"NCGC00385962-01_C16H24O3_","isolated","lfnothias",264.173,"spectra/specs_ms.mgf94","InChI=1S/C16H24O3/c1-14-10-7-5-3-2-4-6-8-11-15(17)12-9-13-16(18)19-14/h2-3,5,7,9,13-15,17H,4,6,8,10-12H2,1H3/b3-2-,7-5+,13-9+","N/A","Maxis II HD Q-TOF Bruker","positive","LC-ESI",247.169,"lib-00002.mgf","Gold",1,0.951448,10.927,0.00270081,1,"GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE","Jadhav/Dorrestein",247.169,"n/a",0,9,"CC1C\\C=C\\C=C/CCCCC(O)C\\C=C\\C(=O)O1",1,247.166,"specs_ms.mgf","CCMSLIB00000854835",2994900,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[13202,"M+H","285-40-2",1,"cyclo(L-Val-L-Pro)","Isolated","R Keyzers",196.121,"spectra/specs_ms.mgf13202","N/A","N/A","qTof","Positive","DI-ESI",197.129,"lib-00013.mgf","Bronze",3,0.951196,2.01253,0.000396729,1,"GNPS-LIBRARY","Keyzers",197.129,"N/A",0,8,"N/A",1,197.129,"specs_ms.mgf","CCMSLIB00000007145",305600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7166,"M+H",75899682,1,"Spectral Match to 4-Hydroxynonenal from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf7166","N/A","N/A","HCD","Positive","ESI",157.122,"lib-00032.mgf","Bronze",3,0.950551,1.94229,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",157.122,"N/A",0,7,"N/A",1,157.122,"specs_ms.mgf","CCMSLIB00003135185",2707200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3877,"M+H","N/A",1,"Spectral Match to PyroGlu-Phe from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf3877","N/A","N/A","Q-TOF","Positive","ESI",277.119,"lib-00032.mgf","Bronze",3,0.950465,3.96448,0.00109863,1,"GNPS-NIST14-MATCHES","Data from System Wide MS course ",277.119,"N/A",0,9,"N/A",1,277.118,"specs_ms.mgf","CCMSLIB00003137591",8728000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4799,"M+H","N/A",1,"0055_Triethylcitrate","Commercial","CASMI2016",0,"spectra/specs_ms.mgf4799","InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3","N/A","Orbitrap"," Positive","LC-ESI",277.128,"lib-00027.mgf","Gold",1,0.950351,1.76193,0.000488281,1,"CASMI","CASMI",277.128,5281708,0,9,"CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC",1,277.128,"specs_ms.mgf","CCMSLIB00000579680",9393000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[12457,"M+H-C9H10O5",20283925,1,"Spectral Match to Rosmarinic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf12457","N/A","N/A","QqQ","Positive","ESI",163.038,"lib-00032.mgf","Bronze",3,0.94839,6.17697,0.00100708,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",163.038,"N/A",0,6,"N/A",1,163.039,"specs_ms.mgf","CCMSLIB00003135999",246300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10694,"M+H","N/A",1,"Spectral Match to Limonene-1,2-epoxide from METLIN","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf10694","N/A","N/A","LC-ESI-QTOF","Positive-10eV","LC-ESI",153.127,"lib-00032.mgf","Bronze",3,0.94653,1.99296,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",153.127,"N/A",0,6,"N/A",1,153.127,"specs_ms.mgf","CCMSLIB00003139770",266000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1172,"M+H-NH3",73223,1,"Spectral Match to L-Tryptophan from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf1172","N/A","N/A","Q-TOF","Positive","ESI",188.071,"lib-00032.mgf","Bronze",3,0.944249,1.62266,0.000305176,1,"GNPS-NIST14-MATCHES","Data from James McKerrow",188.071,"N/A",0,6,"N/A",1,188.071,"specs_ms.mgf","CCMSLIB00003135297",1286800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7223,"M+H",541151,1,"Spectral Match to L-Carnitine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf7223","N/A","N/A","QqQ","Positive","ESI",162.112,"lib-00032.mgf","Bronze",3,0.943707,4.32975,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",162.112,"N/A",0,6,"N/A",1,162.113,"specs_ms.mgf","CCMSLIB00003134539",1529000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1026,"[M+H]+","N/A",1,"lenticin","isolated","MoNA:VF-NPL-QEHF001171",0,"spectra/specs_ms.mgf1026","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","ESI-QFT","positive","N/A",247.144,"lib-00029.mgf","Bronze",3,0.941786,0,0,1,"MONA","MoNA",247.144,"N/A",0,6,"N/A",1,247.144,"specs_ms.mgf","CCMSLIB00004692234",977500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11671,"M+H","N/A",1,"0516_Acetyl-sulfamethoxazole","Commercial","CASMI2016",0,"spectra/specs_ms.mgf11671","InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3","N/A","Orbitrap"," Positive","LC-ESI",325.171,"lib-00027.mgf","Gold",1,0.941599,0.938509,0.000305176,1,"CASMI","CASMI",325.171,2337,0,12,"CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1",1,325.171,"specs_ms.mgf","CCMSLIB00000579612",10283400,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[581,"M+H","N/A",1,"Spectral Match to Val-Pro from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf581","N/A","N/A","Q-TOF","Positive","ESI",215.139,"lib-00032.mgf","Bronze",3,0.940939,0.425552,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",215.139,"N/A",0,6,"N/A",1,215.139,"specs_ms.mgf","CCMSLIB00003136560",962500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9966,"M+H",50299122,1,"Spectral Match to Thr-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf9966","N/A","N/A","Q-TOF","Positive","ESI",233.149,"lib-00032.mgf","Bronze",3,0.940393,2.55241,0.000595093,1,"GNPS-NIST14-MATCHES","Data from Julia Gauglitz",233.149,"N/A",0,9,"N/A",1,233.15,"specs_ms.mgf","CCMSLIB00003140084",1201500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7017,"[M+H]+","N/A",1,"Biliverdin","isolated","MoNA:VF-NPL-QEHF000101",0,"spectra/specs_ms.mgf7017","InChI=1S/C33H34N4O6/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/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-","N/A","ESI-QFT","positive","N/A",583.255,"lib-00029.mgf","Bronze",3,0.93916,0.313937,582.247,1,"MONA","MoNA",583.255,"N/A",0,7,"N/A",2,583.255,"specs_ms.mgf","CCMSLIB00004691164",351100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4453,"M+H-H2O","N/A",1,"Spectral Match to Phe-Pro from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf4453","N/A","N/A","Q-TOF","Positive","ESI",245.129,"lib-00032.mgf","Bronze",3,0.938849,3.67263,0.000900269,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",245.129,"N/A",0,7,"N/A",1,245.128,"specs_ms.mgf","CCMSLIB00003137749",323800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3845,"M+H","N/A",1,"Spectral Match to Ile-Tyr from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf3845","N/A","N/A","Q-TOF","Positive","ESI",295.159,"lib-00032.mgf","Bronze",3,0.938751,18.3007,0.00540161,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",295.159,"N/A",0,6,"N/A",1,295.164,"specs_ms.mgf","CCMSLIB00003137975",1409700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1138,"M+H-H2O",87984825,1,"Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf1138","N/A","N/A","HCD","Positive","ESI",277.216,"lib-00032.mgf","Bronze",3,0.937686,1.43112,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",277.216,"N/A",0,10,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003136281",128400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11060,"M+H-H2O",373499,1,"Spectral Match to cis-9-Hexadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf11060","N/A","N/A","HCD","Positive","ESI",237.221,"lib-00032.mgf","Bronze",3,0.937397,0.450262,0.000106812,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",237.221,"N/A",0,9,"N/A",1,237.221,"specs_ms.mgf","CCMSLIB00003135779",75800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1382,"M+H","N/A",1,"CocamidopropylBetaine","Cosmetic _raw meterial","Amina",342.288,"spectra/specs_ms.mgf1382","N/A","N/A","Q-TOF","Positive","ESI",343.296,"lib-00013.mgf","Silver",2,0.936423,1.68902,0.000579834,1,"GNPS-LIBRARY","Dorrestein",343.296,"N/A",0,6,"CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]",1,343.295,"specs_ms.mgf","CCMSLIB00000077206",38085000,"UPDATE-SINGLE-ANNOTATED-SILVER","Surfactant","specs_ms.mgf"]
[362,"M+H-NH3",60184,1,"Spectral Match to L-Tyrosine from NIST14","Isolated","Data deposited by aaksenov",0,"spectra/specs_ms.mgf362","N/A","N/A","HCD","Positive","ESI",165.055,"lib-00032.mgf","Bronze",3,0.935755,2.40361,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Karin",165.055,"N/A",0,6,"N/A",1,165.055,"specs_ms.mgf","CCMSLIB00003137783",26110000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11948,"M+H","357399-43-0",1,"Spectral Match to Hydroxybupropion from METLIN","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf11948","N/A","N/A","LC-ESI-QTOF","Positive-10eV","LC-ESI",256.11,"lib-00032.mgf","Bronze",3,0.934834,1.54906,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",256.11,"N/A",0,8,"N/A",1,256.11,"specs_ms.mgf","CCMSLIB00003137225",4403000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1208,"M+H","285-40-2",1,"cyclo(L-Val-L-Pro)","Isolated","R Keyzers",196.121,"spectra/specs_ms.mgf1208","N/A","N/A","qTof","Positive","DI-ESI",197.129,"lib-00013.mgf","Bronze",3,0.934828,3.56063,0.000701904,1,"GNPS-LIBRARY","Keyzers",197.129,"N/A",0,8,"N/A",1,197.128,"specs_ms.mgf","CCMSLIB00000007145",425100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9412,"M+H","N/A",1,"Spectral Match to PyroGlu-Phe from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf9412","N/A","N/A","Q-TOF","Positive","ESI",277.119,"lib-00032.mgf","Bronze",3,0.934461,4.9556,0.00137329,1,"GNPS-NIST14-MATCHES","Data from System Wide MS course ",277.119,"N/A",0,9,"N/A",1,277.118,"specs_ms.mgf","CCMSLIB00003137591",459200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7163,"M+H","N/A",1,"Spectral Match to Limonene-1,2-epoxide from METLIN","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf7163","N/A","N/A","LC-ESI-QTOF","Positive-10eV","LC-ESI",153.127,"lib-00032.mgf","Bronze",3,0.933845,2.59085,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",153.127,"N/A",0,6,"N/A",1,153.127,"specs_ms.mgf","CCMSLIB00003139770",128400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3917,"M+H",54739309,1,"Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3917","N/A","N/A","HCD","Positive","ESI",295.226,"lib-00032.mgf","Bronze",3,0.933484,0.413481,0.00012207,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",295.226,"N/A",0,9,"N/A",1,295.226,"specs_ms.mgf","CCMSLIB00003134668",256800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6011,"M+H-H2O",889573697,1,"Spectral Match to 8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf6011","N/A","N/A","HCD","Positive","ESI",305.247,"lib-00032.mgf","Bronze",3,0.932818,0.29993,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",305.247,"N/A",0,12,"N/A",1,305.247,"specs_ms.mgf","CCMSLIB00003134506",393000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1001,"M+H-H2O",263399355,1,"Spectral Match to 12,13-DiHOME from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1001","N/A","N/A","HCD","Positive","ESI",297.242,"lib-00032.mgf","Bronze",3,0.932694,0.718684,0.000213623,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",297.242,"N/A",0,13,"N/A",1,297.242,"specs_ms.mgf","CCMSLIB00003137244",1689000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12163,"M+H",2315664,1,"Spectral Match to p-tert-Octylphenol decaglycol ether from NIST14","Isolated","Data deposited by eriche",0,"spectra/specs_ms.mgf12163","N/A","N/A","QqQ","Positive","ESI",647.434,"lib-00032.mgf","Bronze",3,0.932404,2.92244,0.00189209,1,"GNPS-NIST14-MATCHES","Data from Piel, Dittmann",647.434,"N/A",0,9,"N/A",1,647.436,"specs_ms.mgf","CCMSLIB00003139988",144800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[8636,"M+H","N/A",1,"Spectral Match to Asn-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf8636","N/A","N/A","Q-TOF","Positive","ESI",280.129,"lib-00032.mgf","Bronze",3,0.932016,1.41624,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",280.129,"N/A",0,11,"N/A",1,280.129,"specs_ms.mgf","CCMSLIB00003135381",240100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7493,"M+H",31461617,1,"Spectral Match to Glu-Val-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf7493","N/A","N/A","Q-TOF","Positive","ESI",394.197,"lib-00032.mgf","Bronze",3,0.931988,1.00642,393.191,1,"GNPS-NIST14-MATCHES","Data from Julia Gauglitz",394.197,"N/A",0,12,"N/A",2,394.197,"specs_ms.mgf","CCMSLIB00003140059",4253000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9432,"M+H","N/A",1,"Spectral Match to Trp-Glu from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf9432","N/A","N/A","QqQ","Positive","ESI",334.139,"lib-00032.mgf","Bronze",3,0.931229,1.55264,0.000518799,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",334.139,"N/A",0,9,"N/A",1,334.138,"specs_ms.mgf","CCMSLIB00003140179",682600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6374,"M+H",1188370,1,"Spectral Match to N-Acetyl-L-glutamic acid from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf6374","N/A","N/A","Q-TOF","Positive","ESI",190.071,"lib-00032.mgf","Bronze",3,0.930956,0.481677,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",190.071,"N/A",0,6,"N/A",1,190.071,"specs_ms.mgf","CCMSLIB00003137835",1488000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11897,"[M+H]+","84057-84-1",1,"Massbank:EA267604 Lamotrigine|6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine","Isolated","Massbank",0,"spectra/specs_ms.mgf11897","1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)","N/A","LC-ESI-ITFT","Positive","ESI",256.015,"lib-00004.mgf","Bronze",3,0.929645,0.834416,0.000213623,1,"MASSBANK","Putative Massbank Match",256.015,"N/A",0,8,"Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N",1,256.015,"specs_ms.mgf","CCMSLIB00000210200",141700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[746,"M+H","N/A",1,"0358_Sulfamethazine","Commercial","CASMI2016",0,"spectra/specs_ms.mgf746","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)","N/A","Orbitrap"," Positive","LC-ESI",279.091,"lib-00027.mgf","Gold",1,0.927727,1.09346,0.000305176,1,"CASMI","CASMI",279.091,7560,0,11,"Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1",1,279.091,"specs_ms.mgf","CCMSLIB00000579538",1460600,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[12148,"M+NH4","51-03-6",1,"Pesticide4_Piperonyl butoxide_C19H30O5_Butacide"," ","lfnothias",338.209,"spectra/specs_ms.mgf12148","InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3","N/A","Maxis HD qTOF","positive"," ",356.243,"lib-00021.mgf","Gold",1,0.927188,0.599655,0.000213623,1,"GNPS-COLLECTIONS-PESTICIDES-POSITIVE","Dorrestein/Touboul",356.243,"n/a",0,6,"CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2",1,356.243,"specs_ms.mgf","CCMSLIB00001058997",1846500,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[9396,"M+H",146805,1,"Spectral Match to Xanthosine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf9396","N/A","N/A","Q-TOF","Positive","ESI",285.083,"lib-00032.mgf","Bronze",3,0.92466,0.321144,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Kevin Bush",285.083,"N/A",0,8,"N/A",1,285.083,"specs_ms.mgf","CCMSLIB00003136982",695000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3270,"M+H-H2O",148019743,1,"Spectral Match to 12(S)-Hydroxy-16-heptadecynoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf3270","N/A","N/A","HCD","Positive","ESI",265.216,"lib-00032.mgf","Bronze",3,0.924403,0,0,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",265.216,"N/A",0,6,"N/A",1,265.216,"specs_ms.mgf","CCMSLIB00003135404",91400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2605,"[M+H]+","86386-73-4",1,"Massbank:EA032810 Fluconazole|2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-2-propanol","Isolated","Massbank",0,"spectra/specs_ms.mgf2605","1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2","N/A","LC-ESI-ITFT","Positive","ESI",307.111,"lib-00004.mgf","Bronze",3,0.923556,1.58992,0.000488281,1,"MASSBANK","Putative Massbank Match",307.111,"N/A",0,7,"OC(CN1C=NC=N1)(CN2C=NC=N2)C3=C(F)C=C(F)C=C3",1,307.111,"specs_ms.mgf","CCMSLIB00000208380",240200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3453,"M+H","N/A",1,"Spectral Match to Arg-Phe from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf3453","N/A","N/A","Q-TOF","Positive","ESI",322.187,"lib-00032.mgf","Bronze",3,0.922718,0.852481,0.000274658,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",322.187,"N/A",0,13,"N/A",1,322.187,"specs_ms.mgf","CCMSLIB00003139461",2593900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12834,"M+H","N/A",1,"Spectral Match to Ile-Arg from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf12834","N/A","N/A","Q-TOF","Positive","ESI",288.203,"lib-00032.mgf","Bronze",3,0.922525,1.05889,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",288.203,"N/A",0,8,"N/A",1,288.203,"specs_ms.mgf","CCMSLIB00003136730",220500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12280,"M+NH4"," ",0,"Contaminant vial septum ThermoFisher C5000-44B","Commercial","lfnothias",0,"spectra/specs_ms.mgf12280"," "," ","Orbitrap","Positive","LC-ESI",702.215,"lib-00013.mgf","Bronze",3,0.920746,2.34679,0.00164795,1,"GNPS-LIBRARY","Contaminant vial septum ThermoFisher C5000-44B",702.215," ",0,15," ",1,702.213,"specs_ms.mgf","CCMSLIB00005435822",509900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3356,"M+H","N/A",1,"Spectral Match to PyroGlu-Tyr from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf3356","N/A","N/A","Q-TOF","Positive","ESI",293.114,"lib-00032.mgf","Bronze",3,0.920683,4.78929,0.00140381,1,"GNPS-NIST14-MATCHES","Data from System Wide MS course ",293.114,"N/A",0,9,"N/A",1,293.113,"specs_ms.mgf","CCMSLIB00003135336",2315200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[620,"M+H-H2O",87984825,1,"Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf620","N/A","N/A","HCD","Positive","ESI",277.216,"lib-00032.mgf","Bronze",3,0.920393,1.10086,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",277.216,"N/A",0,12,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003136281",444000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[417,"M+H",542449,1,"Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14","Isolated","Data deposited by eriche",0,"spectra/specs_ms.mgf417","N/A","N/A","Q-TOF","Positive","ESI",331.285,"lib-00032.mgf","Bronze",3,0.919952,3.96111,0.00131226,1,"GNPS-NIST14-MATCHES","Data from Piel",331.285,"N/A",0,8,"N/A",1,331.284,"specs_ms.mgf","CCMSLIB00003137910",121800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6669,"M+H",81130,1,"Spectral Match to Dexpanthenol from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf6669","N/A","N/A","HCD","Positive","ESI",206.139,"lib-00032.mgf","Bronze",3,0.918221,1.99859,0.000411987,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",206.139,"N/A",0,7,"N/A",1,206.139,"specs_ms.mgf","CCMSLIB00003135881",1771000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2830,"M+H","73-40-5",1,"Guanine","Commercial standard","Prasad",151.049,"spectra/specs_ms.mgf2830","InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)","UYTPUPDQBNUYGX-UHFFFAOYSA-N","Q-Exactive Plus","Positive","DI-ESI",151.13,"lib-00016.mgf","Gold",1,0.917201,51.2761,0.00779724,1,"GNPS-EMBL-MCF","Alexandrov Theodore",151.13,764,0,6,"N/A",1,152.056,"specs_ms.mgf","CCMSLIB00000479701",538200,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[11373,"M+H",105835447,1,"Spectral Match to 15-OxoEDE from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf11373","N/A","N/A","HCD","Positive","ESI",323.258,"lib-00032.mgf","Bronze",3,0.917038,0.944063,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",323.258,"N/A",0,12,"N/A",1,323.258,"specs_ms.mgf","CCMSLIB00003135541",275300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3608,"M+H","N/A",1,"Spectral Match to Tyr-Val from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3608","N/A","N/A","Q-TOF","Positive","ESI",281.149,"lib-00032.mgf","Bronze",3,0.916052,16.0648,0.0045166,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",281.149,"N/A",0,8,"N/A",1,281.154,"specs_ms.mgf","CCMSLIB00003137604",914600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[8756,"M+H",123784,1,"Spectral Match to D-erythro-C18-Sphingosine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf8756","N/A","N/A","Q-TOF","Positive","ESI",300.289,"lib-00032.mgf","Bronze",3,0.916006,1.01627,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",300.289,"N/A",0,8,"N/A",1,300.289,"specs_ms.mgf","CCMSLIB00003138153",158900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[494,"M+H-H2O",69794,1,"Spectral Match to Maltose from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf494","N/A","N/A","Q-TOF","Positive","ESI",325.112,"lib-00032.mgf","Bronze",3,0.914869,2.15896,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Julia Gauglitz",325.112,"N/A",0,9,"N/A",1,325.113,"specs_ms.mgf","CCMSLIB00003139579",3051200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2621,"M+H","N/A",1,"Spectral Match to Ile-Thr from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2621","N/A","N/A","QqQ","Positive","ESI",233.149,"lib-00032.mgf","Bronze",3,0.914548,2.15973,0.00050354,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",233.149,"N/A",0,7,"N/A",1,233.15,"specs_ms.mgf","CCMSLIB00003138677",13025000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2914,"M+H","N/A",1,"Spectral Match to Lys-Ile from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf2914","N/A","N/A","Q-TOF","Positive","ESI",260.197,"lib-00032.mgf","Bronze",3,0.909513,1.52472,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",260.197,"N/A",0,8,"N/A",1,260.197,"specs_ms.mgf","CCMSLIB00003137550",8726000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[403,"[M+Na]+","N/A",1,"Melezitose","isolated","MoNA:VF-NPL-QEHF015032",0,"spectra/specs_ms.mgf403","InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1","N/A","ESI-QFT","positive","N/A",527.158,"lib-00029.mgf","Bronze",3,0.909382,3.93657,0.0020752,1,"MONA","MoNA",527.158,"N/A",0,6,"N/A",1,527.16,"specs_ms.mgf","CCMSLIB00004706095",361000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12050,"[M+NH4]+","N/A",1,"(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol","isolated","MoNA:VF-NPL-QEHF009091",0,"spectra/specs_ms.mgf12050","InChI=1S/C19H28O11/c20-7-12-13(23)14(24)15(30-18-16(25)19(26,8-21)9-28-18)17(29-12)27-6-5-10-1-3-11(22)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1","N/A","ESI-QFT","positive","N/A",450.197,"lib-00029.mgf","Bronze",3,0.907898,0.406723,0.000183105,1,"MONA","MoNA",450.197,"N/A",0,10,"N/A",1,450.197,"specs_ms.mgf","CCMSLIB00004700154",235500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1119,"M+H",20290759,1,"Spectral Match to Stearidonic acid from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1119","N/A","N/A","HCD","Positive","ESI",277.215,"lib-00032.mgf","Bronze",3,0.90779,2.53199,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",277.215,"N/A",0,8,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003140162",77300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3881,"M+H",46398792,1,"Spectral Match to Thr-Pro from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3881","N/A","N/A","Q-TOF","Positive","ESI",217.118,"lib-00032.mgf","Bronze",3,0.907064,1.82725,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",217.118,"N/A",0,6,"N/A",1,217.118,"specs_ms.mgf","CCMSLIB00003136952",4883000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3052,"M+H-H2O",70968933,1,"Spectral Match to 8-HETE from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3052","N/A","N/A","HCD","Positive","ESI",303.231,"lib-00032.mgf","Bronze",3,0.906761,0,0,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",303.231,"N/A",0,12,"N/A",1,303.231,"specs_ms.mgf","CCMSLIB00003136423",852000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7165,"M+H"," ",1,"TOP 8 Psoriasis feature - Unknown FeatureID=4262","Lysate","lfnothias",0,"spectra/specs_ms.mgf7165"," "," ","qTof","Positive","LC-ESI",438.297,"lib-00013.mgf","Bronze",3,0.906158,1.60144,0.000701904,1,"GNPS-LIBRARY","Dorrestein",438.297," ",0,10," ",1,438.298,"specs_ms.mgf","CCMSLIB00004684235",849800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1949,"M+H",20556143,1,"Spectral Match to Val-Ile from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf1949","N/A","N/A","Q-TOF","Positive","ESI",231.171,"lib-00032.mgf","Bronze",3,0.906146,3.49834,0.000808716,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",231.171,"N/A",0,6,"N/A",1,231.17,"specs_ms.mgf","CCMSLIB00003134815",5190300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[906,"M+H-H2O",3458284,1,"Spectral Match to D-(+)-Mannose from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf906","N/A","N/A","QqQ","Positive","ESI",163.061,"lib-00032.mgf","Bronze",3,0.905944,5.52105,0.000900269,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",163.061,"N/A",0,6,"N/A",1,163.06,"specs_ms.mgf","CCMSLIB00003138672",571000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1006,"M+H-H2O","N/A",1,"Spectral Match to 9(10)-EpOME from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf1006","N/A","N/A","HCD","Positive","ESI",279.231,"lib-00032.mgf","Bronze",3,0.904265,1.09292,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",279.231,"N/A",0,8,"N/A",1,279.231,"specs_ms.mgf","CCMSLIB00003134812",150200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7465,"M+H","N/A",1,"Spectral Match to Ile-Gly-Ile from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf7465","N/A","N/A","QqQ","Positive","ESI",302.207,"lib-00032.mgf","Bronze",3,0.904002,0.706877,0.000213623,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",302.207,"N/A",0,8,"N/A",1,302.207,"specs_ms.mgf","CCMSLIB00003139641",2143000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[561,"M+H",541026,1,"Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14","Isolated","Data deposited by eriche",0,"spectra/specs_ms.mgf561","N/A","N/A","HCD","Positive","ESI",371.102,"lib-00032.mgf","Bronze",3,0.902984,2.13811,0.000793457,1,"GNPS-NIST14-MATCHES","Data from Piel",371.102,"N/A",0,9,"N/A",1,371.101,"specs_ms.mgf","CCMSLIB00003138218",656900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7013,"M+H",53862354,1,"Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf7013","N/A","N/A","HCD","Positive","ESI",454.293,"lib-00032.mgf","Bronze",3,0.902619,1.54505,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",454.293,"N/A",0,13,"N/A",1,454.292,"specs_ms.mgf","CCMSLIB00003139689",864000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7334,"M+H-H2O",5561875,1,"Spectral Match to 3-Hydroxycapric acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf7334","N/A","N/A","Q-TOF","Positive","ESI",171.137,"lib-00032.mgf","Bronze",3,0.901626,5.26051,0.000900269,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",171.137,"N/A",0,7,"N/A",1,171.138,"specs_ms.mgf","CCMSLIB00003139072",876000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5838,"M+H","N/A",1,"Spectral Match to Phe-Tyr from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf5838","N/A","N/A","Q-TOF","Positive","ESI",329.149,"lib-00032.mgf","Bronze",3,0.900942,0.370866,0.00012207,1,"GNPS-NIST14-MATCHES","Data from PDorrestein",329.149,"N/A",0,6,"N/A",1,329.149,"specs_ms.mgf","CCMSLIB00003136217",2204300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[335,"[M+H]+","54-11-5",1,"Massbank:PR100077 (-)-Nicotine|beta-Pyridyl-alpha-N-methylpyrrolidine|(-)-Nicotine ( solution 1.0 mg/mL+/-5% in methanol)","Isolated","Massbank",0,"spectra/specs_ms.mgf335","1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1","N/A","LC-ESI-QTOF","Positive","ESI",163.123,"lib-00004.mgf","Bronze",3,0.900886,0,0,1,"MASSBANK","Putative Massbank Match",163.123,"N/A",0,7,"CN(C2)C(CC2)c(c1)cncc1",1,163.123,"specs_ms.mgf","CCMSLIB00000222908",4570000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[903,"M+Na",56038381,1,"Spectral Match to Glycan 3.alpha.,4.beta.,3.alpha.-Galactotetraose from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf903","N/A","N/A","HCD","Positive","ESI",689.212,"lib-00032.mgf","Bronze",3,0.900411,1.59404,0.00109863,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",689.212,"N/A",0,7,"N/A",1,689.211,"specs_ms.mgf","CCMSLIB00003135708",233500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10366,"M+H"," ",0,"Piperyline","Lysate","AMelnik",271.121,"spectra/specs_ms.mgf10366"," "," ","qTof","Positive","LC-ESI",272.12,"lib-00013.mgf","Bronze",3,0.899773,28.2612,0.00769043,1,"GNPS-LIBRARY","PDorrestein",272.12," ",0,7,"O=C(N1CCCC1)/C=C/C=C/C2=CC=C3OCOC3=C2",1,272.128,"specs_ms.mgf","CCMSLIB00000566778",760900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3472,"M+H",373499,1,"Spectral Match to cis-9-Hexadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf3472","N/A","N/A","HCD","Positive","ESI",255.232,"lib-00032.mgf","Bronze",3,0.899548,2.33158,0.000595093,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",255.232,"N/A",0,10,"N/A",1,255.231,"specs_ms.mgf","CCMSLIB00003136526",360700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12108,"[M+H]+","N/A",1,"andrastin A","isolated","MoNA:VF-NPL-QEHF022177",0,"spectra/specs_ms.mgf12108","InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1","N/A","ESI-QFT","positive","N/A",487.269,"lib-00029.mgf","Bronze",3,0.899432,1.44049,0.000701904,1,"MONA","MoNA",487.269,"N/A",0,17,"N/A",1,487.268,"specs_ms.mgf","CCMSLIB00004713240",722600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11038,"[M+H]+","21312-10-7",1,"Massbank:EA029903 N4-Acetylsulfamethoxazole|N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide","Isolated","Massbank",0,"spectra/specs_ms.mgf11038","1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)","N/A","LC-ESI-ITFT","Positive","ESI",296.07,"lib-00004.mgf","Bronze",3,0.898879,3.09227,0.000915527,1,"MASSBANK","Putative Massbank Match",296.07,"N/A",0,9,"c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O",1,296.069,"specs_ms.mgf","CCMSLIB00000208220",340200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3945,"M+H",85449,1,"Spectral Match to Phthalic anhydride from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf3945","N/A","N/A","HCD","Positive","ESI",149.023,"lib-00032.mgf","Bronze",3,0.897864,2.04784,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",149.023,"N/A",0,6,"N/A",1,149.023,"specs_ms.mgf","CCMSLIB00003138998",350100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[461,"M+Na","131-48-6",1,"N-ACETYLNEURAMINATE","Commercial","Kelly Weldon",309.106,"spectra/specs_ms.mgf461","InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1","N/A","Orbitrap","Positive","ESI",332.095,"lib-00015.mgf","Gold",1,0.897216,0.643259,0.000213623,1,"GNPS-MSMLS","Dorrestein",332.095,"N/A",0,9,"CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O",1,332.095,"specs_ms.mgf","CCMSLIB00005464462",1177200,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[3263,"[M+H]+","N/A",1,"MoNA:790536 Linoleic acid","isolated","MoNA",0,"spectra/specs_ms.mgf3263","InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H","N/A","LC-ESI-QFT"," ","LC-ESI-QFT",281.247,"lib-00029.mgf","Bronze",3,0.895258,1.08508,0.000305176,1,"MONA","MoNA",281.247,"N/A",0,10,"N/A",1,281.247,"specs_ms.mgf","CCMSLIB00000567955",328900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7149,"M+H",599542,1,"Spectral Match to Pantothenic acid from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf7149","N/A","N/A","Q-TOF","Positive","ESI",220.118,"lib-00032.mgf","Bronze",3,0.893266,0,0,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",220.118,"N/A",0,7,"N/A",1,220.118,"specs_ms.mgf","CCMSLIB00003138376",3192000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7856,"M+2H]","N/A",1,"Spectral Match to Phe-Leu-Arg from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf7856","N/A","N/A","Q-TOF","Positive","ESI",218.139,"lib-00032.mgf","Bronze",3,0.893103,1.32905,217.132,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",218.139,"N/A",0,8,"N/A",2,218.139,"specs_ms.mgf","CCMSLIB00003137676",317400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2953,"M+H",541026,1,"Spectral Match to Cyclopentasiloxane, decamethyl- from NIST14","Isolated","Data deposited by eriche",0,"spectra/specs_ms.mgf2953","N/A","N/A","HCD","Positive","ESI",371.102,"lib-00032.mgf","Bronze",3,0.892409,1.06906,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Piel",371.102,"N/A",0,8,"N/A",1,371.102,"specs_ms.mgf","CCMSLIB00003138218",496500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9978,"M+H","N/A",1,"Spectral Match to Ile-Thr from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf9978","N/A","N/A","QqQ","Positive","ESI",233.149,"lib-00032.mgf","Bronze",3,0.89143,2.55241,0.000595093,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",233.149,"N/A",0,6,"N/A",1,233.15,"specs_ms.mgf","CCMSLIB00003138677",2659000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11909,"M+H-H2O",948310687,1,"Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf11909","N/A","N/A","HCD","Positive","ESI",279.232,"lib-00032.mgf","Bronze",3,0.89049,1.74866,0.000488281,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",279.232,"N/A",0,8,"N/A",1,279.232,"specs_ms.mgf","CCMSLIB00003137820",173500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9980,"M+H","N/A",1,"Spectral Match to Ser-Phe from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf9980","N/A","N/A","Q-TOF","Positive","ESI",253.118,"lib-00032.mgf","Bronze",3,0.890051,1.56737,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",253.118,"N/A",0,7,"N/A",1,253.118,"specs_ms.mgf","CCMSLIB00003138137",2063800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7182,"M+H",69747553,1,"Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf7182","N/A","N/A","HCD","Positive","ESI",482.325,"lib-00032.mgf","Bronze",3,0.888114,2.72069,0.00131226,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",482.325,"N/A",0,10,"N/A",1,482.324,"specs_ms.mgf","CCMSLIB00003136026",246000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11712,"M-2H2O+H","1679-53-4",1,"10-HYDROXYDECANOATE","Commercial","Kelly Weldon",188.141,"spectra/specs_ms.mgf11712","InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)","N/A","Orbitrap","Positive","ESI",153.127,"lib-00015.mgf","Gold",1,0.884023,1.99296,0.000305176,1,"GNPS-MSMLS","Dorrestein",153.127,"N/A",0,6,"C(CCCCC(=O)O)CCCCO",1,153.127,"specs_ms.mgf","CCMSLIB00005464285",559000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[3578,"M+H",112798,1,"Spectral Match to Elaidic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3578","N/A","N/A","QqQ","Positive","ESI",283.263,"lib-00032.mgf","Bronze",3,0.883612,2.15472,0.000610352,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",283.263,"N/A",0,11,"N/A",1,283.262,"specs_ms.mgf","CCMSLIB00003136870",298400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6619,"M+H",58731,1,"Spectral Match to Benadryl from NIST14","Isolated","Data deposited by aaksenov",0,"spectra/specs_ms.mgf6619","N/A","N/A","QqQ","Positive","ESI",256.17,"lib-00032.mgf","Bronze",3,0.883362,2.3826,0.000610352,1,"GNPS-NIST14-MATCHES","Data from P. Dorrestein R. Knight",256.17,"N/A",0,6,"N/A",1,256.169,"specs_ms.mgf","CCMSLIB00003136039",8634500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10924,"M+2H]",27025418,1,"Spectral Match to Glutathione, oxidized from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf10924","N/A","N/A","Q-TOF","Positive","ESI",307.083,"lib-00032.mgf","Bronze",3,0.881436,6.85715,306.072,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",307.083,"N/A",0,12,"N/A",2,307.081,"specs_ms.mgf","CCMSLIB00003136399",933300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[23,"M+ACN+H","n/a",1,"NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate","isolated","lfnothias",390.204,"spectra/specs_ms.mgf23","InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3","N/A","Maxis II HD Q-TOF Bruker","positive","LC-ESI",432.238,"lib-00002.mgf","Gold",1,0.879117,0.706036,0.000305176,1,"GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE","Jadhav/Dorrestein",432.238,"n/a",0,7,"CC1C(O)C2(OC(C)=O)C(C3\\C=C(CO)/CC4C(\\C=C(C)/C4=O)C13O)C2(C)C",1,432.238,"specs_ms.mgf","CCMSLIB00000853386",41501000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[12688,"M+H-C24H44O-H2O",54164500,1,"Spectral Match to N-Tetracosenoyl-4-sphingenine from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf12688","N/A","N/A","QqQ","Positive","ESI",282.279,"lib-00032.mgf","Bronze",3,0.876358,1.40545,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",282.279,"N/A",0,7,"N/A",1,282.279,"specs_ms.mgf","CCMSLIB00003135022",55000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7094,"M+NH4","n/a",1,"NCGC00380283-01!4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid","isolated","lfnothias",460.253,"spectra/specs_ms.mgf7094","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","Maxis II HD Q-TOF Bruker","positive","LC-ESI",478.287,"lib-00002.mgf","Gold",1,0.875238,10.9108,0.00521851,1,"GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE","Jadhav/Dorrestein",478.287,"n/a",0,9,"CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(O)=O",1,478.292,"specs_ms.mgf","CCMSLIB00000845585",1234800,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[493,"M+H","N/A",1,"Spectral Match to PyroGlu-Val from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf493","N/A","N/A","Q-TOF","Positive","ESI",229.118,"lib-00032.mgf","Bronze",3,0.874722,0.865773,0.000198364,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",229.118,"N/A",0,9,"N/A",1,229.118,"specs_ms.mgf","CCMSLIB00003139626",3047000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11953,"[M+Na]+","N/A",1,"Pantethine","isolated","MoNA:VF-NPL-QEHF025604",0,"spectra/specs_ms.mgf11953","InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)","N/A","ESI-QFT","positive","N/A",577.234,"lib-00029.mgf","Bronze",3,0.874357,0.528686,0.000305176,1,"MONA","MoNA",577.234,"N/A",0,10,"N/A",1,577.234,"specs_ms.mgf","CCMSLIB00004716667",246800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12701,"M+H-H2O",70968933,1,"Spectral Match to 8-HETE from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf12701","N/A","N/A","HCD","Positive","ESI",303.23,"lib-00032.mgf","Bronze",3,0.87032,4.93144,0.00149536,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",303.23,"N/A",0,12,"N/A",1,303.232,"specs_ms.mgf","CCMSLIB00003137704",167900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3629,"M+H","2873-36-1",1,"cyclo(L-Leu-L-Pro)","Isolated","R Keyzers",210.137,"spectra/specs_ms.mgf3629","N/A","N/A","qTof","Positive","DI-ESI",211.145,"lib-00013.mgf","Bronze",3,0.870274,4.26375,0.000900269,1,"GNPS-LIBRARY","Keyzers",211.145,"N/A",0,7,"N/A",1,211.144,"specs_ms.mgf","CCMSLIB00000007048",557600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[482,"[M+H]+","N/A",1,"NIACIN","isolated","MoNA:VF-NPL-QEHF003390",0,"spectra/specs_ms.mgf482","InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)","N/A","ESI-QFT","positive","N/A",124.039,"lib-00029.mgf","Bronze",3,0.869494,2.39881,0.000297546,1,"MONA","MoNA",124.039,"N/A",0,6,"N/A",1,124.039,"specs_ms.mgf","CCMSLIB00004694453",1614000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[13004,"[M+H]+","N/A",1,"MoNA:904060 phosphoric acid triphenyl ester","isolated","MoNA",0,"spectra/specs_ms.mgf13004","InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H","N/A","LC-ESI-QFT"," ","LC-ESI-QFT",327.078,"lib-00029.mgf","Bronze",3,0.869474,1.21295,0.000396729,1,"MONA","MoNA",327.078,"N/A",0,7,"N/A",1,327.078,"specs_ms.mgf","CCMSLIB00000568948",101800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[607,"M+H-H2O",87984825,1,"Spectral Match to 13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf607","N/A","N/A","HCD","Positive","ESI",277.216,"lib-00032.mgf","Bronze",3,0.865752,0.330258,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",277.216,"N/A",0,12,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003136281",391900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12425,"M+H",2012148,1,"Spectral Match to 9,12-Octadecadiynoic Acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf12425","N/A","N/A","HCD","Positive","ESI",277.216,"lib-00032.mgf","Bronze",3,0.865587,1.10086,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",277.216,"N/A",0,7,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003136402",168500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7242,"M+H",63683,1,"Spectral Match to L-Methionine from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf7242","N/A","N/A","Q-TOF","Positive","ESI",150.058,"lib-00032.mgf","Bronze",3,0.864884,2.03372,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",150.058,"N/A",0,6,"N/A",1,150.058,"specs_ms.mgf","CCMSLIB00003139371",322000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10727,"M+H","N/A",1,"Spectral Match to Tyr-Val from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf10727","N/A","N/A","Q-TOF","Positive","ESI",281.149,"lib-00032.mgf","Bronze",3,0.864267,0.976913,0.000274658,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",281.149,"N/A",0,8,"N/A",1,281.149,"specs_ms.mgf","CCMSLIB00003137604",3008500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6722,"[M+H]+","N/A",1,"MoNA:790536 Linoleic acid","isolated","MoNA",0,"spectra/specs_ms.mgf6722","InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H","N/A","LC-ESI-QFT"," ","LC-ESI-QFT",281.247,"lib-00029.mgf","Bronze",3,0.86409,0.434032,0.00012207,1,"MONA","MoNA",281.247,"N/A",0,8,"N/A",1,281.247,"specs_ms.mgf","CCMSLIB00000567955",75700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7423,"M+H-H2O",89886420,1,"Spectral Match to 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf7423","N/A","N/A","HCD","Positive","ESI",277.216,"lib-00032.mgf","Bronze",3,0.861675,1.10086,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Rob Knight ",277.216,"N/A",0,7,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003135658",54000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11698,"[M+H]+","63968-64-9",1,"Massbank:FIO00415 Artemisinin","Isolated","Massbank",0,"spectra/specs_ms.mgf11698","1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1","N/A","LC-ESI-QTOF","Positive","ESI",283.155,"lib-00004.mgf","Bronze",3,0.861066,33.5186,0.00949097,1,"MASSBANK","Putative Massbank Match",283.155,"N/A",0,7,"O=C(O1)[C@H](C)[C@]([H])(C4)[C@](O2)([C@@]([H])3[C@H](C)C4)[C@]([H])1O[C@@](C)(CC3)O2",1,283.164,"specs_ms.mgf","CCMSLIB00000214211",1163600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11748,"M+Na"," ",1,"Citreoviridin putative annotated in Paecelomyces","Crude","lfnothias",0,"spectra/specs_ms.mgf11748"," "," ","Orbitrap","Positive","LC-ESI",425.192,"lib-00013.mgf","Bronze",3,0.859428,2.65562,0.00112915,1,"GNPS-LIBRARY","Dorrestein",425.192," ",0,9,"O=C1C=C(OC)C(C)=C(/C=C/C=C/C=C/C(C)=C/[C@]2(C)[C@H](O)[C@](O)(C)[C@@H](C)O2)O1",1,425.193,"specs_ms.mgf","CCMSLIB00005435761",144400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3240,"M+H",108437645,1,"Spectral Match to 12-Oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3240","N/A","N/A","HCD","Positive","ESI",319.226,"lib-00032.mgf","Bronze",3,0.858843,5.35353,0.00170898,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",319.226,"N/A",0,8,"N/A",1,319.224,"specs_ms.mgf","CCMSLIB00003134762",119500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6434,"M+H-H2O",53941381,1,"Spectral Match to 3-Hydroxydodecanoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf6434","N/A","N/A","Q-TOF","Positive","ESI",199.169,"lib-00032.mgf","Bronze",3,0.856365,0,0,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",199.169,"N/A",0,8,"N/A",1,199.169,"specs_ms.mgf","CCMSLIB00003137458",392000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1084,"M+H-H2O",948310687,1,"Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf1084","N/A","N/A","HCD","Positive","ESI",279.23,"lib-00032.mgf","Bronze",3,0.855568,4.26238,0.00119019,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",279.23,"N/A",0,8,"N/A",1,279.231,"specs_ms.mgf","CCMSLIB00003137049",1316500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[390,"M+H",301020,1,"Spectral Match to 9-Octadecenamide, (Z)- from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf390","N/A","N/A","HCD","Positive","ESI",282.28,"lib-00032.mgf","Bronze",3,0.851619,5.29744,0.00149536,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",282.28,"N/A",0,9,"N/A",1,282.279,"specs_ms.mgf","CCMSLIB00003137650",2080000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[651,"M+H",131486,1,"Spectral Match to (-)-N-Acetylneuraminic acid from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf651","N/A","N/A","Q-TOF","Positive","ESI",310.113,"lib-00032.mgf","Bronze",3,0.851427,1.2793,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",310.113,"N/A",0,11,"N/A",1,310.113,"specs_ms.mgf","CCMSLIB00003137731",5550000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4746,"M+H",89576294,1,"Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf4746","N/A","N/A","HCD","Positive","ESI",480.309,"lib-00032.mgf","Bronze",3,0.847447,1.65197,0.000793457,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",480.309,"N/A",0,12,"N/A",1,480.308,"specs_ms.mgf","CCMSLIB00003134777",3542900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3703,"M+H","n/a",1,"NCGC00169428-02!3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione","isolated","lfnothias",210.137,"spectra/specs_ms.mgf3703","InChI=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","Maxis II HD Q-TOF Bruker","positive","LC-ESI",211.144,"lib-00002.mgf","Gold",1,0.846963,0.505871,0.000106812,1,"GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE","Jadhav/Dorrestein",211.144,"n/a",0,9,"CC(C)CC1NC(=O)C2CCCN2C1=O",1,211.144,"specs_ms.mgf","CCMSLIB00000846242",1017400,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[917,"M+H-H2O",7512176,1,"Spectral Match to N-Acetyl-D-glucosamine from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf917","N/A","N/A","qTof","Positive","ESI",204.084,"lib-00032.mgf","Bronze",3,0.846637,13.2338,0.00270081,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",204.084,"N/A",0,7,"CC(=O)NC1C(C(C(OC1O)CO)O)O",1,204.087,"specs_ms.mgf","CCMSLIB00003138633",7360000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3833,"M+H","N/A",1,"Spectral Match to Asp-Leu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf3833","N/A","N/A","Q-TOF","Positive","ESI",247.128,"lib-00032.mgf","Bronze",3,0.845406,1.97582,0.000488281,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",247.128,"N/A",0,10,"N/A",1,247.128,"specs_ms.mgf","CCMSLIB00003137753",745000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12414,"[M+H]+","N/A",1,"PIPERINE","isolated","MoNA:VF-NPL-QEHF000639",0,"spectra/specs_ms.mgf12414","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","ESI-QFT","positive","N/A",286.144,"lib-00029.mgf","Bronze",3,0.845039,2.87958,0.000823975,1,"MONA","MoNA",286.144,"N/A",0,6,"N/A",1,286.143,"specs_ms.mgf","CCMSLIB00004691702",187500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2602,"M+H","N/A",1,"Spectral Match to Leu-Glu from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2602","N/A","N/A","Q-TOF","Positive","ESI",261.144,"lib-00032.mgf","Bronze",3,0.84486,0.350583,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",261.144,"N/A",0,7,"N/A",1,261.144,"specs_ms.mgf","CCMSLIB00003135893",44129000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7594,"M+H",54739309,1,"Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf7594","N/A","N/A","HCD","Positive","ESI",295.227,"lib-00032.mgf","Bronze",3,0.844388,2.68762,0.000793457,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",295.227,"N/A",0,9,"N/A",1,295.226,"specs_ms.mgf","CCMSLIB00003137868",388700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7447,"M+H",89576294,1,"Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf7447","N/A","N/A","HCD","Positive","ESI",480.309,"lib-00032.mgf","Bronze",3,0.843528,2.0332,0.000976562,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",480.309,"N/A",0,12,"N/A",1,480.308,"specs_ms.mgf","CCMSLIB00003134777",1269600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6019,"M+H",544649,1,"Spectral Match to Myristoleic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf6019","N/A","N/A","Q-TOF","Positive","ESI",227.202,"lib-00032.mgf","Bronze",3,0.837943,7.05176,0.00160217,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",227.202,"N/A",0,9,"N/A",1,227.2,"specs_ms.mgf","CCMSLIB00003138383",115300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3818,"M+H","46946-45-6",1,"Adenosine","Commercial standard","Prasad",267.097,"spectra/specs_ms.mgf3818","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)/t4-,6-,7-,10-/m1/s1","OIRDTQYFTABQOQ-KQYNXXCUSA-N","Q-Exactive Plus","Positive","DI-ESI",267.24,"lib-00016.mgf","Gold",1,0.837127,4.89456,0.00131226,1,"GNPS-EMBL-MCF","Alexandrov Theodore",267.24,60961,0,6,"N/A",1,268.104,"specs_ms.mgf","CCMSLIB00000479577",3191200,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[7183,"M+H",19420565,1,"Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf7183","N/A","N/A","HCD","Positive","ESI",522.36,"lib-00032.mgf","Bronze",3,0.835344,9.93183,0.00518799,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",522.36,"N/A",0,7,"N/A",1,522.355,"specs_ms.mgf","CCMSLIB00003138526",1124000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12012,"M+H",74793,1,"Spectral Match to L-Arginine from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf12012","N/A","N/A","QqQ","Positive","ESI",175.119,"lib-00032.mgf","Bronze",3,0.8334,2.26548,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",175.119,"N/A",0,6,"N/A",1,175.119,"specs_ms.mgf","CCMSLIB00003135748",2690000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1974,"M+H","N/A",1,"Spectral Match to Gly-Tyr from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf1974","N/A","N/A","Q-TOF","Positive","ESI",239.102,"lib-00032.mgf","Bronze",3,0.831827,1.65924,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",239.102,"N/A",0,7,"N/A",1,239.102,"specs_ms.mgf","CCMSLIB00003136179",5167000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6386,"M+H","N/A",1,"Spectral Match to Thr-Val-Leu from NIST14","Isolated","Data deposited by rsilva",0,"spectra/specs_ms.mgf6386","N/A","N/A","QqQ","Positive","ESI",332.22,"lib-00032.mgf","Bronze",3,0.828289,6.61389,0.00219727,1,"GNPS-NIST14-MATCHES","Data from Rob Knight",332.22,"N/A",0,7,"N/A",1,332.218,"specs_ms.mgf","CCMSLIB00003138049",674600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[5942,"M+H",19420565,1,"Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf5942","N/A","N/A","HCD","Positive","ESI",522.36,"lib-00032.mgf","Bronze",3,0.828272,9.69814,0.00506592,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",522.36,"N/A",0,6,"N/A",1,522.355,"specs_ms.mgf","CCMSLIB00003138526",874000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11518,"[M+NH4]+","N/A",1,"desmethylenylnocardamine","isolated","MoNA:VF-NPL-QEHF007324",0,"spectra/specs_ms.mgf11518","InChI=1S/C26H46N6O9/c33-21-9-12-24(36)30(39)18-6-2-4-16-28-22(34)10-14-26(38)32(41)20-8-5-17-29-23(35)11-13-25(37)31(40)19-7-1-3-15-27-21/h39-41H,1-20H2,(H,27,33)(H,28,34)(H,29,35)","N/A","ESI-QFT","positive","N/A",604.366,"lib-00029.mgf","Bronze",3,0.827046,20.0971,0.012146,1,"MONA","MoNA",604.366,"N/A",0,10,"N/A",1,604.354,"specs_ms.mgf","CCMSLIB00004698387",4337400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[7559,"M+H",263399344,1,"Spectral Match to 9,10-Dihydroxy-12Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf7559","N/A","N/A","HCD","Positive","ESI",315.253,"lib-00032.mgf","Bronze",3,0.826355,1.54886,0.000488281,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",315.253,"N/A",0,8,"N/A",1,315.253,"specs_ms.mgf","CCMSLIB00003135516",230800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[429,"M+H","N/A",1,"Spectral Match to PyroGlu-Pro from NIST14","Isolated","Data deposited by lfnothias",0,"spectra/specs_ms.mgf429","N/A","N/A","Q-TOF","Positive","ESI",227.103,"lib-00032.mgf","Bronze",3,0.826103,1.74691,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Pieter Dorrestein",227.103,"N/A",0,6,"N/A",1,227.103,"specs_ms.mgf","CCMSLIB00003135898",2611000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11938,"M-2H2O+H","131-48-6",1,"N-ACETYLNEURAMINATE","Commercial","Kelly Weldon",309.106,"spectra/specs_ms.mgf11938","InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1","N/A","Orbitrap","Positive","ESI",274.092,"lib-00015.mgf","Gold",1,0.824886,3.22888,0.00088501,1,"GNPS-MSMLS","Dorrestein",274.092,"N/A",0,6,"CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O",1,274.093,"specs_ms.mgf","CCMSLIB00005464463",88300,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[1167,"[M+H]+","N/A",1,"MoNA:790536 Linoleic acid","isolated","MoNA",0,"spectra/specs_ms.mgf1167","InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H","N/A","LC-ESI-QFT"," ","LC-ESI-QFT",281.247,"lib-00029.mgf","Bronze",3,0.824116,0.325524,9.15527e-05,1,"MONA","MoNA",281.247,"N/A",0,10,"N/A",1,281.247,"specs_ms.mgf","CCMSLIB00000567955",262500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11322,"M+H-H2O",125559742,1,"Spectral Match to 9-OxoOTrE from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf11322","N/A","N/A","IT-FT/ion trap with FTMS","Positive","ESI",275.201,"lib-00032.mgf","Bronze",3,0.822669,3.54854,0.000976562,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",275.201,"N/A",0,9,"N/A",1,275.2,"specs_ms.mgf","CCMSLIB00003139019",173200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1311,"M+H-H2O",693232,1,"Spectral Match to Dodecanedioic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf1311","N/A","N/A","Q-TOF","Positive","ESI",213.147,"lib-00032.mgf","Bronze",3,0.822663,3.79417,0.000808716,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",213.147,"N/A",0,9,"N/A",1,213.146,"specs_ms.mgf","CCMSLIB00003136040",120500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2697,296.2,83905015,1,"Spectral Match to Azithromycin from NIST14","Isolated","Data deposited by negarg",0,"spectra/specs_ms.mgf2697","N/A","N/A","IT/ion trap","Positive","ESI",296.214,"lib-00032.mgf","Bronze",3,0.822307,23.5928,295.193,1,"GNPS-NIST14-MATCHES","Data from Pieter C. Dorrestein",296.214,"N/A",0,9,"N/A",2,296.207,"specs_ms.mgf","CCMSLIB00003137264",20457000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4606,"[M+H]+","N/A",1,"N-Acetylmuramic Acid","isolated","MoNA:VF-NPL-QEHF027064",0,"spectra/specs_ms.mgf4606","InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1","N/A","ESI-QFT","positive","N/A",294.118,"lib-00029.mgf","Bronze",3,0.819038,0,0,1,"MONA","MoNA",294.118,"N/A",0,8,"N/A",1,294.118,"specs_ms.mgf","CCMSLIB00004720645",3182200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10365,"M+H-H2O",54739309,1,"Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf10365","N/A","N/A","HCD","Positive","ESI",277.215,"lib-00032.mgf","Bronze",3,0.817074,2.86224,0.000793457,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",277.215,"N/A",0,9,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003134757",131300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[13095,"M+H-H2O",889573697,1,"Spectral Match to 8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf13095","N/A","N/A","HCD","Positive","ESI",305.247,"lib-00032.mgf","Bronze",3,0.812525,0,0,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",305.247,"N/A",0,8,"N/A",1,305.247,"specs_ms.mgf","CCMSLIB00003134506",88200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10263,"M+H","N/A",1,"Spectral Match to Lys-Ile from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf10263","N/A","N/A","Q-TOF","Positive","ESI",260.196,"lib-00032.mgf","Bronze",3,0.811992,2.58031,0.000671387,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",260.196,"N/A",0,6,"N/A",1,260.197,"specs_ms.mgf","CCMSLIB00003138419",249900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3949,"M+H","N/A",1,"Spectral Match to Tyr-Phe from NIST14","Isolated","Data deposited by daniel",0,"spectra/specs_ms.mgf3949","N/A","N/A","Q-TOF","Positive","ESI",329.151,"lib-00032.mgf","Bronze",3,0.811838,3.98679,0.00131226,1,"GNPS-NIST14-MATCHES","Data from Pieter C. Dorrestein",329.151,"N/A",0,6,"N/A",1,329.15,"specs_ms.mgf","CCMSLIB00003138775",681900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2609,"M+H","N/A",1,"Spectral Match to Asn-Ile from NIST14","Isolated","Data deposited by aaksenov",0,"spectra/specs_ms.mgf2609","N/A","N/A","Q-TOF","Positive","ESI",246.146,"lib-00032.mgf","Bronze",3,0.808751,6.0751,0.00149536,1,"GNPS-NIST14-MATCHES","Data from Karin",246.146,"N/A",0,9,"N/A",1,246.145,"specs_ms.mgf","CCMSLIB00003139471",1638000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[972,"M+H","220805-22-1",1,"N,N-DIMETHYLARGININE","Commercial","Kelly Weldon",202.143,"spectra/specs_ms.mgf972","InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)","N/A","Orbitrap","Positive","ESI",203.15,"lib-00015.mgf","Gold",1,0.807215,1.50222,0.000305176,1,"GNPS-MSMLS","Dorrestein",203.15,"N/A",0,6,"CN(C)C(=NCCCC(C(=O)O)N)N",1,203.15,"specs_ms.mgf","CCMSLIB00005464446",2232000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[10983,"M+H"," ",0,"DescladinoseAzithromycin","Lysate","Neha Garg",590.414,"spectra/specs_ms.mgf10983","InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1"," ","qTof","Positive","LC-ESI",591.42,"lib-00013.mgf","Bronze",3,0.806396,3.19923,0.00189209,1,"GNPS-LIBRARY","Pieter C Dorrestein",591.42," ",0,10,"CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(C2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O",1,591.422,"specs_ms.mgf","CCMSLIB00000478608",2705400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3046,"M+H-H2O",111004081,1,"Spectral Match to 9(S)-HpOTrE from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf3046","N/A","N/A","HCD","Positive","ESI",293.211,"lib-00032.mgf","Bronze",3,0.806089,1.35305,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",293.211,"N/A",0,7,"N/A",1,293.211,"specs_ms.mgf","CCMSLIB00003136149",200000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3889,"M+H","N/A",1,"Spectral Match to His-Ile from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3889","N/A","N/A","Q-TOF","Positive","ESI",269.16,"lib-00032.mgf","Bronze",3,0.802123,2.60776,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",269.16,"N/A",0,10,"N/A",1,269.161,"specs_ms.mgf","CCMSLIB00003134852",23117000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1234,"M+H","N/A",1,"Spectral Match to 9(10)-EpOME from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf1234","N/A","N/A","HCD","Positive","ESI",297.242,"lib-00032.mgf","Bronze",3,0.79573,0.718684,0.000213623,1,"GNPS-NIST14-MATCHES","Data from Rob Knight ",297.242,"N/A",0,8,"N/A",1,297.242,"specs_ms.mgf","CCMSLIB00003137581",488400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," Mono Unsaturated Epoxide Derivative","specs_ms.mgf"]
[4477,"M+H"," ",1,"cyclo-(Val-Leu)","Crude","YLYang",213.16,"spectra/specs_ms.mgf4477"," "," ","Ion Trap","Positive","LC-ESI",213.159,"lib-00013.mgf","Bronze",3,0.792835,3.79396,0.000808716,1,"GNPS-LIBRARY","CCLiaw, YLYang",213.159," ",0,6," ",1,213.16,"specs_ms.mgf","CCMSLIB00000081184",79700,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3186,"M+H-H2O",2420566,1,"Spectral Match to Conjugated linoleic Acid (10E,12Z) from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf3186","N/A","N/A","IT-FT/ion trap with FTMS","Positive","ESI",263.237,"lib-00032.mgf","Bronze",3,0.790487,1.15932,0.000305176,1,"GNPS-NIST14-MATCHES","Data from PDorrestein",263.237,"N/A",0,10,"N/A",1,263.237,"specs_ms.mgf","CCMSLIB00003138143",309000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10177,"M+H",3386183,1,"Spectral Match to Nonaethylene glycol from NIST14","Isolated","Data deposited by rsilva",0,"spectra/specs_ms.mgf10177","N/A","N/A","QqQ","Positive","ESI",415.253,"lib-00032.mgf","Bronze",3,0.786273,46.6671,0.0193787,1,"GNPS-NIST14-MATCHES","Data from Rob Knight",415.253,"N/A",0,7,"N/A",1,415.234,"specs_ms.mgf","CCMSLIB00003138197",1178300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1118,"M+H-H2O",89886420,1,"Spectral Match to 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf1118","N/A","N/A","HCD","Positive","ESI",277.216,"lib-00032.mgf","Bronze",3,0.785634,0.770601,0.000213623,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",277.216,"N/A",0,8,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003134682",107900,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[927,"M+H",20290759,1,"Spectral Match to Stearidonic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf927","N/A","N/A","HCD","Positive","ESI",277.22,"lib-00032.mgf","Bronze",3,0.784774,16.1824,0.00448608,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",277.22,"N/A",0,8,"N/A",1,277.216,"specs_ms.mgf","CCMSLIB00003139583",245400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3440,"M+H",108437645,1,"Spectral Match to 12-Oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf3440","N/A","N/A","HCD","Positive","ESI",319.226,"lib-00032.mgf","Bronze",3,0.778679,0.286796,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",319.226,"N/A",0,9,"N/A",1,319.226,"specs_ms.mgf","CCMSLIB00003134762",733200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10614,"M+H","N/A",1,"Spectral Match to Thr-Val-Leu from NIST14","Isolated","Data deposited by rsilva",0,"spectra/specs_ms.mgf10614","N/A","N/A","QqQ","Positive","ESI",332.22,"lib-00032.mgf","Bronze",3,0.777963,6.61389,0.00219727,1,"GNPS-NIST14-MATCHES","Data from Rob Knight",332.22,"N/A",0,6,"N/A",1,332.218,"specs_ms.mgf","CCMSLIB00003138049",423800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[925,"M+H",108437645,1,"Spectral Match to 12-Oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf925","N/A","N/A","HCD","Positive","ESI",319.226,"lib-00032.mgf","Bronze",3,0.773463,0.573592,0.000183105,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",319.226,"N/A",0,10,"N/A",1,319.226,"specs_ms.mgf","CCMSLIB00003134762",1747600,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[4520,"M+H","N/A",1,"Spectral Match to Val-Met from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf4520","N/A","N/A","Q-TOF","Positive","ESI",249.126,"lib-00032.mgf","Bronze",3,0.773232,1.16374,0.000289917,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",249.126,"N/A",0,8,"N/A",1,249.126,"specs_ms.mgf","CCMSLIB00003138480",1241800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6442,"M-2H2O+H","505-95-3",1,"OMEGA-HYDROXYDODECANOATE","Commercial","Kelly Weldon",216.173,"spectra/specs_ms.mgf6442","InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)","N/A","Orbitrap","Positive","ESI",181.159,"lib-00015.mgf","Gold",1,0.773048,3.28492,0.000595093,1,"GNPS-MSMLS","Dorrestein",181.159,79034,0,6,"OCCCCCCCCCCCC(O)=O",1,181.158,"specs_ms.mgf","CCMSLIB00005463889",199000,"UPDATE-SINGLE-ANNOTATED-GOLD"," ","specs_ms.mgf"]
[13249,"M+H","N/A",1,"Spectral Match to Gly-Tyr from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf13249","N/A","N/A","Q-TOF","Positive","ESI",239.103,"lib-00032.mgf","Bronze",3,0.767172,1.65924,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Suryasarathi Dasgupta",239.103,"N/A",0,6,"N/A",1,239.103,"specs_ms.mgf","CCMSLIB00003135862",1610800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3053,"[M+H]+","N/A",1,"MoNA:790536 Linoleic acid","isolated","MoNA",0,"spectra/specs_ms.mgf3053","InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-/f/h19H","N/A","LC-ESI-QFT"," ","LC-ESI-QFT",281.247,"lib-00029.mgf","Bronze",3,0.759877,0.651049,0.000183105,1,"MONA","MoNA",281.247,"N/A",0,9,"N/A",1,281.247,"specs_ms.mgf","CCMSLIB00000567955",297800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1061,"M+H",54232596,1,"Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14","Isolated","Data deposited by pwiemann",0,"spectra/specs_ms.mgf1061","N/A","N/A","HCD","Positive","ESI",295.227,"lib-00032.mgf","Bronze",3,0.757443,3.30784,0.000976562,1,"GNPS-NIST14-MATCHES","Data from Wiemann",295.227,"N/A",0,10,"N/A",1,295.226,"specs_ms.mgf","CCMSLIB00003135615",318500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2996,"M+H",599542,1,"Spectral Match to Pantothenic acid from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf2996","N/A","N/A","Q-TOF","Positive","ESI",220.118,"lib-00032.mgf","Bronze",3,0.752819,1.80234,0.000396729,1,"GNPS-NIST14-MATCHES","Data from Christopher A. Lowry",220.118,"N/A",0,7,"N/A",1,220.118,"specs_ms.mgf","CCMSLIB00003138376",565300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[2671,"M+H",13431248,1,"Spectral Match to N8-Acetylspermidine from NIST14","Isolated","Data deposited by amelnik",0,"spectra/specs_ms.mgf2671","N/A","N/A","IT-FT/ion trap with FTMS","Positive","ESI",188.176,"lib-00032.mgf","Bronze",3,0.751599,1.54067,0.000289917,1,"GNPS-NIST14-MATCHES","Data from Rob Knight ",188.176,"N/A",0,6,"N/A",1,188.176,"specs_ms.mgf","CCMSLIB00003136118",5937000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[588,"M+H",54232596,1,"Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14","Isolated","Data deposited by pwiemann",0,"spectra/specs_ms.mgf588","N/A","N/A","HCD","Positive","ESI",295.227,"lib-00032.mgf","Bronze",3,0.751024,2.99773,0.00088501,1,"GNPS-NIST14-MATCHES","Data from Wiemann",295.227,"N/A",0,11,"N/A",1,295.226,"specs_ms.mgf","CCMSLIB00003135615",1664000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[717,"M+H",68940,1,"Spectral Match to Hypoxanthine from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf717","N/A","N/A","Q-TOF","Positive","ESI",137.046,"lib-00032.mgf","Bronze",3,0.748868,2.22681,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Joshua Wollam",137.046,"N/A",0,6,"N/A",1,137.046,"specs_ms.mgf","CCMSLIB00003137374",5028000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10708,"M+H",54739309,1,"Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf10708","N/A","N/A","HCD","Positive","ESI",295.227,"lib-00032.mgf","Bronze",3,0.740171,4.03143,0.00119019,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",295.227,"N/A",0,7,"N/A",1,295.226,"specs_ms.mgf","CCMSLIB00003137992",76500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[6853,"M+H",263399344,1,"Spectral Match to 9,10-Dihydroxy-12Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf6853","N/A","N/A","HCD","Positive","ESI",315.253,"lib-00032.mgf","Bronze",3,0.73754,2.22648,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",315.253,"N/A",0,8,"N/A",1,315.252,"specs_ms.mgf","CCMSLIB00003135516",1222000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[12514,"M+H-H2O",105835447,1,"Spectral Match to 15-OxoEDE from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf12514","N/A","N/A","HCD","Positive","ESI",305.247,"lib-00032.mgf","Bronze",3,0.73365,0.399907,0.00012207,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",305.247,"N/A",0,8,"N/A",1,305.247,"specs_ms.mgf","CCMSLIB00003138491",191800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[11939,"M+H",263399344,1,"Spectral Match to 9,10-Dihydroxy-12Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf11939","N/A","N/A","HCD","Positive","ESI",315.253,"lib-00032.mgf","Bronze",3,0.733503,2.22648,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",315.253,"N/A",0,7,"N/A",1,315.252,"specs_ms.mgf","CCMSLIB00003135516",136100,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3054,"M+H-H2O",478931827,1,"Spectral Match to trans-EKODE-(E)-Ib from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf3054","N/A","N/A","HCD","Positive","ESI",293.211,"lib-00032.mgf","Bronze",3,0.728601,2.39385,0.000701904,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",293.211,"N/A",0,8,"N/A",1,293.21,"specs_ms.mgf","CCMSLIB00003139965",158400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[1010,"M+H-H2O",263399344,1,"Spectral Match to 9,10-Dihydroxy-12Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf1010","N/A","N/A","HCD","Positive","ESI",297.242,"lib-00032.mgf","Bronze",3,0.727909,1.02669,0.000305176,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",297.242,"N/A",0,8,"N/A",1,297.242,"specs_ms.mgf","CCMSLIB00003135128",125000,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10129,"M+H-H2O",73307525,1,"Spectral Match to 5-HETE from NIST14","Isolated","Data deposited by mjmeehan",0,"spectra/specs_ms.mgf10129","N/A","N/A","HCD","Positive","ESI",303.231,"lib-00032.mgf","Bronze",3,0.719567,1.40898,0.000427246,1,"GNPS-NIST14-MATCHES","Data from Gabriel Haddad",303.231,"N/A",0,8,"N/A",1,303.231,"specs_ms.mgf","CCMSLIB00003134917",101200,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[3011,"M+H-H2O",6902778,1,"Spectral Match to Genipin from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf3011","N/A","N/A","HCD","Positive","ESI",209.081,"lib-00032.mgf","Bronze",3,0.71802,1.97047,0.000411987,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",209.081,"N/A",0,6,"N/A",1,209.081,"specs_ms.mgf","CCMSLIB00003137962",191300,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[9720,"[M+NH4]+","N/A",1,"9-(2,3-dihydroxypropoxy)-9-oxononanoic acid","isolated","MoNA:VF-NPL-QEHF016966",0,"spectra/specs_ms.mgf9720","InChI=1S/C12H22O6/c13-8-10(14)9-18-12(17)7-5-3-1-2-4-6-11(15)16/h10,13-14H,1-9H2,(H,15,16)","N/A","ESI-QFT","positive","N/A",280.175,"lib-00029.mgf","Bronze",3,0.711306,1.416,0.000396729,1,"MONA","MoNA",280.175,"N/A",0,7,"N/A",1,280.175,"specs_ms.mgf","CCMSLIB00004708029",288800,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[998,"M+H-H2O",263399344,1,"Spectral Match to 9,10-Dihydroxy-12Z-octadecenoic acid from NIST14","Isolated","Data deposited by pmallard",0,"spectra/specs_ms.mgf998","N/A","N/A","HCD","Positive","ESI",297.242,"lib-00032.mgf","Bronze",3,0.709481,1.74538,0.000518799,1,"GNPS-NIST14-MATCHES","Data from Wolfender/Litaudon",297.242,"N/A",0,7,"N/A",1,297.241,"specs_ms.mgf","CCMSLIB00003135128",164500,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]
[10637,"M+H",14492149,1,"Spectral Match to Met-Phe from NIST14","Isolated","Data deposited by fevargas",0,"spectra/specs_ms.mgf10637","N/A","N/A","Q-TOF","Positive","ESI",297.126,"lib-00032.mgf","Bronze",3,0.707028,0.308128,9.15527e-05,1,"GNPS-NIST14-MATCHES","Data from Chris Turck",297.126,"N/A",0,6,"N/A",1,297.126,"specs_ms.mgf","CCMSLIB00003139887",412400,"UPDATE-SINGLE-ANNOTATED-BRONZE"," ","specs_ms.mgf"]