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{"sheet":"Title","index":0,"n_rows":0,"n_cols":0,"rows_kept":0}

{"sheet":"Public Database Annotation Data","index":1,"n_rows":124462,"n_cols":27,"rows_kept":2250,"cut":true,"merged":[[2,0,2,2],[2,3,2,8],[2,9,2,15],[2,16,2,25]],"bounds":{"rows_first":1000,"rows_last":250,"rows_between":1000,"halvings":1}}
["Table S2. Metabolites annotated using public databases using ADAP-KDB software."]
[]
[{"$nulls":3},"Signal information measured by instrument or calculated from the measured data",{"$nulls":5},"Library matching values",{"$nulls":6},"Compound information",{"$nulls":9},"Misc"]
["File Index","Numerical Signal ID assigned by ADAP-KDB","Match #","Query Signal Name","Retention time (min)","Precursor m/z","Adduct","Neutral Mass (Da)","With Fragmentation Spectrum or not","Retention Time Error (min)","Precursor Mass Error (ppm)","Matching Adduct","Isotopic Similarity","Fragmentation Score by matching with Experimental spectra","Fragmentation Score by matching with theoretical spectra","Ontology Level","Compound ID","Compound Name","Chemical Formula","Library Monoisotopic Mass (Da)","Library Retention Time (min)","CASNO","HMDB ID","PubChem ID","InChI Key","Library Category","NOTES"]
[1,2179,21,"0.00_138.9712m/z",0.003,138.9712,"",{"$nulls":3},4.2339,"[M+H-NH3]+",932,null,null,"PD_C",null,"3-chlorobenzoate","C7H4ClO2",154.9905,null,"","HMDB0304117",3014955,"LULAYUGMBFYYEX-UHFFFAOYSA-M","Human Metabolome Database"]
[1,2559,13,"0.00_238.8974m/z",0.003,238.8974,"",null,"✓",null,2.3728,"[M+H-2H2O]+",959,null,null,"PD_C",null,"bis(prop-2-en-1-yl)hexasulfane","C6H10S6",273.9107,null,"137443-18-6","HMDB0039460",9882013,"RUEMHHSAZHTSOK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2559,16,"0.00_238.8974m/z",0.003,238.8974,"",null,"✓",null,4.006,"[M+K]+",1000,null,null,"PD_C",null,"3-iodopropanoic acid","C3H5IO2",199.9334,null,"141-76-4","HMDB0031252",8856,"KMRNTNDWADEIIX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3106,1,"0.00_141.0027m/z",0.003,141.0027,"",null,"✓",null,0.9556,"[M+H+Na]2+",994,null,null,"PD_C",100478259,"4,6-Bis(difluoromethoxy)-2-(methylsulfanyl)pyrimidine","C7H6F4N2O2S",258.0086,null,100478259,null,null,"HURDQHYOXAOOJJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,3106,15,"0.00_141.0027m/z",0.003,141.0027,"",null,"✓",null,1.8897,"[M+H+Na]2+",937,null,null,"PD_C",1673285,"7-Chloro-9-oxo-9H-fluorene-1-carboxylic acid","C14H7ClO3",258.0084,null,1673285,null,null,"OQPCESKPMRSZCX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,3106,86,"0.00_141.0027m/z",0.003,141.0027,"",null,"✓",null,4.6877,"[M+2Na]2+",997,null,null,"PD_C",null,"(3S,3aS,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate","C6H8N2O8",236.0281,null,"87-33-2","HMDB0015021",6883,"MOYKHGMNXAOIAT-JGWLITMVSA-N","Human Metabolome Database"]
[1,3106,87,"0.00_141.0027m/z",0.003,141.0027,"",null,"✓",null,4.6877,"[M+2Na]2+",997,null,null,"PD_C",null,"6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl nitrate","C6H8N2O8",236.0281,null,"","HMDB0253379",3780,"MOYKHGMNXAOIAT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,1,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},0.4098,"[M+H+Na]2+",998,null,null,"PD_C",null,"20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10,12(21),15,17(20)-hexaene","C19H22N4",306.1844,null,"","HMDB0250457",123824,"PXOPDYTVWWQZEK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,2,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},0.4098,"[M+H+Na]2+",998,null,null,"PD_C",null,"20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),7,9,12,14,17(20)-hexaene","C19H22N4",306.1844,null,"","HMDB0255398",57163773,"VSJDEYYDQYBJOU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,3,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},3.0092,"[2M+H]+",1000,null,null,"PD_C",null,"2-methylfuran","C5H6O",82.0419,null,"534-22-5","HMDB0013749",10797,"VQKFNUFAXTZWDK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,4,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},3.0092,"[2M+H]+",1000,null,null,"PD_C",null,"(2Z)-penta-2,4-dienal","C5H6O",82.0419,null,"764-40-9","HMDB0031597",5356697,"PPXGQLMPUIVFRE-ARJAWSKDSA-N","Human Metabolome Database"]
[1,11940,5,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},3.0092,"[2M+H]+",1000,null,null,"PD_C",null,"","C5H6O",82.0419,null,"","HMDB0244222",543199,"UCUUFSAXZMGPGH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,6,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},3.0092,"[2M+H]+",1000,null,null,"PD_C",null,"cyclopent-2-en-1-one","C5H6O",82.0419,null,"","HMDB0245092",13588,"BZKFMUIJRXWWQK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,7,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",2832102,"Ethyl 4-acetyl-5-oxohexanoate","C10H16O4",200.1049,null,2832102,null,null,"YRSGDLIATOURQO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,11940,24,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",10018787,"4-(Cyclohexyloxy)-4-oxobutanoic acid","C10H16O4",200.1049,null,10018787,null,null,"CQBVVSONJDUVEJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,11940,43,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"(4Z)-dec-4-enedioic acid","C10H16O4",200.1049,null,"72879-22-2","HMDB0000603",9543671,"CXGDCGIPEJKSCK-IWQZZHSRSA-N","Human Metabolome Database"]
[1,11940,44,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"(5Z)-dec-5-enedioic acid","C10H16O4",200.1049,null,"","HMDB0013227",7563148,"WAGQZQAZCIOEDU-UPHRSURJSA-N","Human Metabolome Database"]
[1,11940,45,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"2-oxo-5-pentyloxolane-3-carboxylic acid","C10H16O4",200.1049,null,"","HMDB0030989",131751115,"RXLCOVRNIXYZMX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,46,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"6-butyl-2-oxooxane-3-carboxylic acid","C10H16O4",200.1049,null,"","HMDB0030990",131751116,"AVHURGYCHVYRHG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,47,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid","C10H16O4",200.1049,null,"5394-83-2","HMDB0034491",21491,"LSPHULWDVZXLIL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,48,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"2-(1-carboxyethyl)-5-methylcyclopentane-1-carboxylic acid","C10H16O4",200.1049,null,"32603-11-5","HMDB0034971",15560389,"OIFCPZGZZQQDNO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,49,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"2,3-dihydroxydec-4-ynoic acid","C10H16O4",200.1049,null,"","HMDB0036715",10584182,"VSKXYKGCLVJSEW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,50,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C",null,"2-(3-hydroxy-2,2,3-trimethyl-4-oxocyclopentyl)acetic acid","C10H16O4",200.1049,null,"","HMDB0301821",85643153,"OBFKTGKIOIHLFK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,51,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.1127,"[M+H-2H2O]+",997,null,null,"PD_C","DTXSID3026566","Dimethyl hexahydroterephthalate","C10H16O4",200.1049,null,"",null,null,"","ToxCast"]
[1,11940,52,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"pentyl furan-2-carboxylate","C10H14O3",182.0943,null,"4996-48-9","HMDB0029456",74008,"BGJZMKPSRLHMME-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,53,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"(1S,2S)-1-(4-methoxyphenyl)propane-1,2-diol","C10H14O3",182.0943,null,"94497-49-1","HMDB0032607",3016654,"MRDZSBVJWOXBRW-OIBJUYFYSA-N","Human Metabolome Database"]
[1,11940,54,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"4-ethyl-2,6-dimethoxyphenol","C10H14O3",182.0943,null,"14059-92-8","HMDB0033394",61712,"PJWDIHUFLXQRFF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,55,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"2-(2-hydroxypropyl)-5-methoxyphenol","C10H14O3",182.0943,null,"212516-43-3","HMDB0036522",10655013,"JHAZVELQNMEUTR-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,56,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"4-(ethoxymethyl)-2-methoxyphenol","C10H14O3",182.0943,null,"13184-86-6","HMDB0037641",61586,"KOCVACNWDMSLBM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,57,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"furan-2-ylmethyl pentanoate","C10H14O3",182.0943,null,"36701-01-6","HMDB0037727",61955,"HRYAVTBTUKVHBU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,58,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"7a-hydroxy-3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one","C10H14O3",182.0943,null,"514-93-2","HMDB0038181",156203,"LBNWZGLSMCTAQB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,59,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"2-ethoxy-4-(methoxymethyl)phenol","C10H14O3",182.0943,null,"5595-79-9","HMDB0038354",6453284,"FNEWGEWRECZWQM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,60,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"furan-2-ylmethyl 3-methylbutanoate","C10H14O3",182.0943,null,"13678-60-9","HMDB0039874",61658,"FKGUIBCHHSHJNQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,61,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"3-methylbutyl furan-2-carboxylate","C10H14O3",182.0943,null,"","HMDB0059891",69203,"FPBZWZKAUPNMMV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,62,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"3-(2-methylphenoxy)propane-1,2-diol","C10H14O3",182.0943,null,"","HMDB0247880",4059,"JWDYCNIAQWPBHD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,63,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"1-(4-methoxyphenyl)propane-1,2-diol","C10H14O3",182.0943,null,"","HMDB0303315",3016654,"MRDZSBVJWOXBRW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,64,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"1,2,3-trimethoxy-5-methylbenzene","C10H14O3",182.0943,null,"","HMDB0303725","","KCIZTNZGSBSSRM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,65,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5139,"[M+H-H2O]+",997,null,null,"PD_C",null,"4-(3-hydroxypropyl)-2-methoxyphenol","C10H14O3",182.0943,null,"","HMDB0303757","","MWOMNLDJNQWJMK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11940,66,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5194,"[M+H-H2O]+",997,null,null,"PD_C",2305137,"Dihydroconiferyl alcohol","C10H14O3",182.0943,null,2305137,null,null,"MWOMNLDJNQWJMK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,11940,81,"0.00_165.0905m/z",0.003,165.0905,"",{"$nulls":3},2.5194,"[M+H-H2O]+",997,null,null,"PD_C",59472,"3-(2-Methylphenoxy)propane-1,2-diol","C10H14O3",182.0943,null,59472,null,null,"JWDYCNIAQWPBHD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,2179,1,"0.00_138.9712m/z",0.003,138.9712,"",{"$nulls":3},0.0654,"[M+H-H2O]+",815,null,null,"PD_D","DTXSID7020421","2,3-Dichloro-p-dioxane","C4H6Cl2O2",155.9745,null,"",null,null,"","ToxCast"]
[1,2179,2,"0.00_138.9712m/z",0.003,138.9712,"",{"$nulls":3},0.2479,"[M+2H]2+",661,null,null,"PD_D",175276785,"4-Bromo-2-(1,3-dithiolan-2-yl)phenol","C9H9BrOS2",275.9278,null,175276785,null,null,"DFSLMGQWCGFHRF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,2179,22,"0.00_138.9712m/z",0.003,138.9712,"",{"$nulls":3},3.4635,"[M+2Na]2+",701,null,null,"PD_D",928327826,"2-Bromo-5-fluorobenzohydrazide","C7H6BrFN2O",231.9648,null,928327826,null,null,"UHHIUBDBCVUFLG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,2179,28,"0.00_138.9712m/z",0.003,138.9712,"",{"$nulls":3},3.4635,"[M+2Na]2+",701,null,null,"PD_D",877134797,"1-(4-Bromo-2-fluorophenyl)urea","C7H6BrFN2O",231.9648,null,877134797,null,null,"NHZMOOFQCDDNAJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,2559,1,"0.00_238.8974m/z",0.003,238.8974,"",null,"✓",null,3.5388,"[M+Na]+",600,null,null,"PD_D",405224239,"5-Bromo-2-chloropyridine-3-carbonitrile","C6H2BrClN2",215.909,null,405224239,null,null,"MQOHJAYYYVQBSH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,3106,56,"0.00_141.0027m/z",0.003,141.0027,"",null,"✓",null,4.2148,"[M+NH4]+",716,null,null,"PD_D",107095,"2-Bromoethanamine","C2H6BrN",122.9684,null,107095,null,null,"IZQAUUVBKYXMET-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,4791,1,"0.03_215.0389m/z",0.033,215.0389,"",null,"✓",null,1.1333,"[M+H-NH3]+",999,null,null,"PD_C",525815,"N-(2-Thienylmethyl)-7H-purin-6-amine","C10H9N5S",231.0579,null,525815,null,null,"JYIRPMVEWLTUGX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,4791,2,"0.03_215.0389m/z",0.033,215.0389,"",null,"✓",null,4.6532,"[M+H-NH3]+",999,null,null,"PD_C",82031332,"2-(2-Methoxyethoxy)benzenesulfonamide","C9H13NO4S",231.0565,null,82031332,null,null,"UIYMPDRCTPYBLI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,4791,47,"0.03_215.0389m/z",0.033,215.0389,"",null,"✓",null,1.3883,"[M+H-H2O]+",999,null,null,"PD_C",127570961,"[1,2,4]Triazolo[4,3-a]quinazolin-5(1H)-one, 2,4-dihydro-4-methyl-1-thioxo-","C10H8N4OS",232.0419,null,127570961,null,null,"AWMQHQDTPFMYHT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,4791,48,"0.03_215.0389m/z",0.033,215.0389,"",null,"✓",null,1.4323,"[M+H-2H2O]+",999,null,null,"PD_C",68359,"Sulfadiazine","C10H10N4O2S",250.0524,null,68359,null,null,"SEEPANYCNGTZFQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,4791,73,"0.03_215.0389m/z",0.033,215.0389,"",null,"✓",null,0.0239,"[M-e]+",1000,null,null,"PD_C",923691923,"2-[(3,5-Difluorophenyl)formamido]acetic acid","C9H7F2NO3",215.0394,null,923691923,null,null,"CRKGNCMDWYCYOJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,11616,1,"0.03_167.1064m/z",0.033,167.1064,"",{"$nulls":3},1.0968,"[M+H-2H2O]+",1000,null,null,"PD_C",141286,"Diethyl adipate","C10H18O4",202.1205,null,141286,null,null,"VIZORQUEIQEFRT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,11616,33,"0.03_167.1064m/z",0.033,167.1064,"",{"$nulls":3},1.0968,"[M+H-2H2O]+",1000,null,null,"PD_C",1732098,"Dimethyl suberate","C10H18O4",202.1205,null,1732098,null,null,"LNLCRJXCNQABMV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,11616,62,"0.03_167.1064m/z",0.033,167.1064,"",{"$nulls":3},1.0968,"[M+H-2H2O]+",1000,null,null,"PD_C",111206,"Sebacic acid","C10H18O4",202.1205,null,111206,null,null,"CXMXRPHRNRROMY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,11616,91,"0.03_167.1064m/z",0.033,167.1064,"",{"$nulls":3},1.0968,"[M+H-2H2O]+",1000,null,null,"PD_C",5702910,"2-Hexylbutanedioic acid","C10H18O4",202.1205,null,5702910,null,null,"ZJVMHPVIAUKERS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,1164,1,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,973,null,"PD_A",139855,"3,4-Dihydroxybenzaldehyde","C7H6O3",138.0317,null,139855,null,null,"IBGBGRVKPALMCQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,1164,2,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,971,null,"PD_A",1194985,"2,5-Dihydroxybenzaldehyde","C7H6O3",138.0317,null,1194985,null,null,"CLFRCXCBWIQVRN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,1164,6,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,946,null,"PD_A",533313,"Sesamol","C7H6O3",138.0317,null,533313,null,null,"LUSZGTFNYDARNI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,1164,9,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,925,null,"PD_A",69727,"Salicylic acid","C7H6O3",138.0317,null,69727,null,null,"YGSDEFSMJLZEOE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,1164,17,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,830,null,"PD_A",387462,"2,6-Dihydroxybenzaldehyde","C7H6O3",138.0317,null,387462,null,null,"DGXAGETVRDOQFP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,1164,41,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,0.753,"[M+H-2H2O]+",997,678,null,"PD_A",502501,"4-Ketopimelic acid","C7H10O5",174.0528,null,502501,null,null,"UDDSEESQRGPVIL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,1164,48,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,647,null,"PD_A",99967,"4-Hydroxybenzoic acid","C7H6O3",138.0317,null,99967,null,null,"FJKROLUGYXJWQN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,1164,63,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,0.753,"[M+H-2H2O]+",997,565,null,"PD_A",138590,"Shikimic acid","C7H10O5",174.0528,null,138590,null,null,"JXOHGGNKMLTUBP-HSUXUTPPSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5873,4,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.6836,"[M+H]+",991,449,null,"PD_A",2050239,"Diethyl suberate","C12H22O4",230.1518,null,2050239,null,null,"PEUGOJXLBSIJQS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,12446,1,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,1000,null,"PD_A",886762750,"4-Bromo-3-fluoro-2-nitroaniline","C6H4BrFN2O2",233.944,null,886762750,null,null,"DTMANVRIDHGRKN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,12446,2,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,975,null,"PD_A",153505363,"4-Bromo-5-fluoro-2-nitroaniline","C6H4BrFN2O2",233.944,null,153505363,null,null,"UBANSCIKTQSEOQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,12446,5,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,933,null,"PD_A",10472885,"2-Bromo-4-fluoro-6-nitroaniline","C6H4BrFN2O2",233.944,null,10472885,null,null,"HCYDUPDSEDHSQB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,12446,6,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,928,null,"PD_A",517920706,"4-Bromo-2-fluoro-6-nitroaniline","C6H4BrFN2O2",233.944,null,517920706,null,null,"UXLRNUCHBXKRBL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,12446,10,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,905,null,"PD_A",87547066,"4-Bromo-2-fluoro-5-nitroaniline","C6H4BrFN2O2",233.944,null,87547066,null,null,"PDNZCDDWSKYNTE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,12446,11,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,888,null,"PD_A",1052686506,"5-Bromo-4-fluoro-2-nitroaniline","C6H4BrFN2O2",233.944,null,1052686506,null,null,"CRBGRCCXVAWOCO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,1164,40,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.0642,"[M+H-H2O]+",997,null,null,"PD_C",2860288,"Opuntiol","C7H8O4",156.0423,null,2860288,null,null,"LQJXQKKJSKMSHO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,1164,43,"0.04_139.0388m/z",0.039,139.0388,"",null,"✓",null,1.4638,"[M+H]+",997,null,null,"PD_C",99069,"3-Hydroxybenzoic acid","C7H6O3",138.0317,null,99069,null,null,"IJFXRHURBJZNAO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5873,1,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,3.0417,"[M+CH3OH+H]+",992,null,null,"PD_C",15971923,"3-Cyclohexyl-3-oxopropanoic acid ethyl ester","C11H18O3",198.1256,null,15971923,null,null,"ASYASKBLHYSMEG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,5873,12,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.6836,"[M+H]+",991,null,null,"PD_C",693232,"Dodecanedioic acid","C12H22O4",230.1518,null,693232,null,null,"TVIDDXQYHWJXFK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5873,15,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.3478,"[M+H-H2O]+",991,null,null,"PD_C",2181558552,"2,3-Dihydroxypropyl 9-hydroxynonanoate","C12H24O5",248.1624,null,2181558552,null,null,"VFJOENBVBBFNPB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,5873,18,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.6836,"[M+H]+",991,null,null,"PD_C",106796,"Dimethyl sebacate","C12H22O4",230.1518,null,106796,null,null,"ALOUNLDAKADEEB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,5873,35,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.6836,"[M+H]+",991,null,null,"PD_C",1217833561,"5-(Hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one","C12H22O4",230.1518,null,1217833561,null,null,"KWEIJKWXQKCOKC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,5873,37,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,1.2727,"[2M+3H2O+2H]2+",988,null,null,"PD_C",5664266,"2-Cyclohexyl-N-phenylacetamide","C14H19NO",217.1467,null,5664266,null,null,"WIFWWZGKYZCASF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5873,38,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.6836,"[M+H]+",991,null,null,"PD_C",1379770178,"5-(Hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)oxolan-2-one","C12H22O4",230.1518,null,1379770178,null,null,"DRHZNTAKNLCGTI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,5873,56,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,1.2727,"[2M+3H2O+2H]2+",988,null,null,"PD_C",28117808,"4-Methyl-.alpha.-pyrrolidinopropiophenone","C14H19NO",217.1467,null,28117808,null,null,"APSJUNFBAXIXLK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5873,69,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,1.2727,"[2M+3H2O+2H]2+",988,null,null,"PD_C",13415822,".alpha.-Pyrrolidinobutiophenone","C14H19NO",217.1467,null,13415822,null,null,"GSESDIFGJCCBHN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5873,98,"0.04_231.1585m/z",0.039,231.1585,"",null,"✓",null,2.6836,"[M+H]+",991,null,null,"PD_C",88169497,"2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(1-hydroxy-5-methylhexyl)-","C12H22O4",230.1518,null,88169497,null,null,"MZARLLPKPUWXEX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,10113,1,"0.04_201.0234m/z",0.039,201.0234,"",null,"✓",null,3.994,"[M+H-H2O]+",948,null,null,"PD_C",1736807,"2-(2-Chloro-4-fluorophenoxy)acetohydrazide","C8H8ClFN2O2",218.0258,null,1736807,null,null,"IAMOMGBKHBQYBE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,10113,12,"0.04_201.0234m/z",0.039,201.0234,"",null,"✓",null,0.5169,"[M+H-NH3]+",999,null,null,"PD_C",872495891,"3-([1,2,4]Triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline","C9H7N5S",217.0422,null,872495891,null,null,"ACRZMZLGYMTIHK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,10113,17,"0.04_201.0234m/z",0.039,201.0234,"",null,"✓",null,4.9208,"[M-e]+",1000,null,null,"PD_C",37888156,"N-[(2,2,2-Trifluoroethoxy)carbonyl]glycine","C5H6F3NO4",201.0249,null,37888156,null,null,"NHKPMEUDEOXKQX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,10113,23,"0.04_201.0234m/z",0.039,201.0234,"",null,"✓",null,0.5169,"[M+H-NH3]+",999,null,null,"PD_C",797767523,"4-[1,2,4]Triazolo[3,4-b][1,3,4]thiadiazol-6-ylphenylamine","C9H7N5S",217.0422,null,797767523,null,null,"CCDGNLHIXCYUNA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,10113,100,"0.04_201.0234m/z",0.039,201.0234,"",null,"✓",null,0.7701,"[M-e]+",998,null,null,"PD_C",678556815,"[(2,4-Difluorophenyl)amino](oxo)acetic acid","C8H5F2NO3",201.0237,null,678556815,null,null,"QTEWUHURLVWVJF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,12446,43,"0.04_234.9510m/z",0.039,234.951,"",null,"✓",null,1.2552,"[M+H]+",712,null,null,"PD_D",917918844,"2-Bromo-5-fluoro-4-methyl-3-nitropyridine","C6H4BrFN2O2",233.944,null,917918844,null,null,"GETCZNOCLJMNEA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,1876,6,"0.06_99.0032m/z",0.063,99.0032,"",null,"✓",null,4.2008,"[M+2H+Na]3+",990,null,null,"PD_C",27471029,"5,6-Dinitroacenaphthoquinone","C12H4N2O6",272.0069,null,27471029,null,null,"HKNXJYVCBQHLBT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,1876,13,"0.06_99.0032m/z",0.063,99.0032,"",null,"✓",null,4.1894,"[M+2Na]2+",996,null,null,"PD_C",23932845,"6-Fluoroisobenzofuran-1(3H)-one","C8H5FO2",152.0274,null,23932845,null,null,"LRPVIFOWOOZXEW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,1876,26,"0.06_99.0032m/z",0.063,99.0032,"",null,"✓",null,4.1894,"[M+2Na]2+",996,null,null,"PD_C",700856,"5-Fluoroisobenzofuran-1(3H)-one","C8H5FO2",152.0274,null,700856,null,null,"KKDJJBAMSYLYQS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,1876,89,"0.06_99.0032m/z",0.063,99.0032,"",null,"✓",null,4.7302,"[M+2H]2+",951,null,null,"PD_C",10242101,"5-Chloro-1-benzofuran-2-carboxylic acid","C9H5ClO3",195.9927,null,10242101,null,null,"JETRXAHRPACNMA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,12298,1,"0.06_188.0111m/z",0.063,188.0111,"",{"$nulls":3},0.6924,"[M+H]+",950,null,null,"PD_C",77158862,"3-Chloro-2-nitrobenzenemethanol","C7H6ClNO3",187.0036,null,77158862,null,null,"ZSMDJSXEFYWXPD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,12298,13,"0.06_188.0111m/z",0.063,188.0111,"",{"$nulls":3},0.6924,"[M+H]+",950,null,null,"PD_C",22996185,"4-Chloro-2-nitrobenzenemethanol","C7H6ClNO3",187.0036,null,22996185,null,null,"OAHGNOHGHOTZQU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,12298,21,"0.06_188.0111m/z",0.063,188.0111,"",{"$nulls":3},0.6924,"[M+H]+",950,null,null,"PD_C",80866804,"2-Chloro-5-nitrobenzenemethanol","C7H6ClNO3",187.0036,null,80866804,null,null,"NNLQYDLTFRXAKD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12298,48,"0.06_188.0111m/z",0.063,188.0111,"",{"$nulls":3},0.6924,"[M+H]+",950,null,null,"PD_C",55912204,"4-Chloro-3-nitrobenzenemethanol","C7H6ClNO3",187.0036,null,55912204,null,null,"QLLRQJDSYJIXTN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12298,62,"0.06_188.0111m/z",0.063,188.0111,"",{"$nulls":3},0.6924,"[M+H]+",950,null,null,"PD_C",73033586,"5-Chloro-2-nitrobenzenemethanol","C7H6ClNO3",187.0036,null,73033586,null,null,"ULYZTHQGJXPEFT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12298,74,"0.06_188.0111m/z",0.063,188.0111,"",{"$nulls":3},0.6924,"[M+H]+",950,null,null,"PD_C",23219332,"2-Amino-4-chloro-3-hydroxybenzoic acid","C7H6ClNO3",187.0036,null,23219332,null,null,"VWEPFJPQZFIOAU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,1876,1,"0.06_99.0032m/z",0.063,99.0032,"",null,"✓",null,3.6226,"[M+2H+Na]3+",706,null,null,"PD_D",450416098,"3-Bromo-4-butoxybenzoic acid","C11H13BrO3",272.0048,null,450416098,null,null,"BVBNHQFKCXIFBR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,3802,1,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},0.0914,"[M+H]+",998,null,null,"PD_C",134587,"8-Azaguanine","C4H4N6O",152.0447,null,134587,null,null,"LPXQRXLUHJKZIE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,3802,15,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},0.0914,"[M+H]+",998,null,null,"PD_C",null,"5-amino-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol","C4H4N6O",152.0447,null,"","HMDB0247422",8646,"LPXQRXLUHJKZIE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3802,16,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},0.6695,"[M+H-2H2O]+",989,null,null,"PD_C",null,"[(4Z)-5-(methylsulfanyl)pent-4-en-2-yn-1-yl]benzene","C12H12S",188.066,null,"","HMDB0032688",131751283,"BQJDNQQWNLQSGB-XFFZJAGNSA-N","Human Metabolome Database"]
[1,3802,27,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},1.9137,"[M+Na]+",998,null,null,"PD_C",816660,"4-Methyl-2-oxovaleric acid","C6H10O3",130.063,null,816660,null,null,"BKAJNAXTPSGJCU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,3802,39,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},1.9137,"[M+Na]+",998,null,null,"PD_C",1117744,"4-Oxohexanoic acid","C6H10O3",130.063,null,1117744,null,null,"CLJBDOUIEHLLEN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,3802,70,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},1.9137,"[M+Na]+",998,null,null,"PD_C",1460340,"3-Methyl-2-oxopentanoic acid","C6H10O3",130.063,null,1460340,null,null,"JVQYSWDUAOAHFM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,3802,87,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},1.9137,"[M+Na]+",998,null,null,"PD_C",674260,"DL-Mevalonic acid lactone","C6H10O3",130.063,null,674260,null,null,"JYVXNLLUYHCIIH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,3802,17,"0.09_153.0519m/z",0.09,153.0519,"",{"$nulls":3},1.1296,"[M+H-H2O]+",235,null,null,"PD_D",179897940,"5-Fluoro-2-methoxyphenylboronic acid","C7H8BFO3",170.0551,null,179897940,null,null,"CCQKIRUMTHHPSX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,33,1,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,3.7677,"[M+H]+",953,988,null,"PD_A",1020253182,"5-Chloro-3-fluoro-2-(pyrrolidin-1-yl)pyridine","C9H10ClFN2",200.0517,null,1020253182,null,null,"IDBIHCGKQNLXJN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,33,15,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,4.386,"[M+NH4]+",953,null,null,"PD_C",261762941,"2-Chloro-6-fluoro-3-methylphenylacetonitrile","C9H7ClFN",183.0251,null,261762941,null,null,"ZABHQPCMIZIOPU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,33,21,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,1.8034,"[M+H-2H2O]+",999,null,null,"PD_C",93073144,"4-Amino-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl hydrosulfide","C10H12N4OS",236.0732,null,93073144,null,null,"RPGVZQCLIGREBE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,33,28,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,3.553,"[M+H+Na]2+",978,null,null,"PD_C",39026921,"9-Methoxycamptothecine","C21H18N2O5",378.1216,null,39026921,null,null,"XVMZDZFTCKLZTF-NRFANRHFSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,33,40,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,0.3618,"[M-e]+",1000,null,null,"PD_C",31105905,"3,4-Difluoro-L-phenylalanine","C9H9F2NO2",201.0601,null,31105905,null,null,"PRAWYXDDKCVZTL-QMMMGPOBSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,33,70,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,0.3618,"[M-e]+",1000,null,null,"PD_C",31105916,"3-(3,5-Difluorophenyl)-L-alanine","C9H9F2NO2",201.0601,null,31105916,null,null,"QFGMPXZFCIHYIR-QMMMGPOBSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,33,99,"0.11_201.0597m/z",0.115,201.0597,"",null,"✓",null,0.453,"[2M+3H2O+2H]2+",999,null,null,"PD_C",72064869,"N-Acryloyl-DL-aspartic acid","C7H9NO5",187.0481,null,72064869,null,null,"UILJLCFPJOIGLP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,2003,1,"0.11_153.9919m/z",0.115,153.9919,"",{"$nulls":3},3.6422,"[M+2Na]2+",832,null,null,"PD_D",67370325,"2-(3,4-Dichlorophenyl)-1H-benzimidazole","C13H8Cl2N2",262.0065,null,67370325,null,null,"HFRQRSXRKCUENZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,2003,21,"0.11_153.9919m/z",0.115,153.9919,"",{"$nulls":3},3.6422,"[M+2Na]2+",832,null,null,"PD_D",14225797,"2-(2,4-Dichlorophenyl)-1H-benzimidazole","C13H8Cl2N2",262.0065,null,14225797,null,null,"FEFXAMYFMLSALS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,3854,1,"0.40_135.9816m/z",0.396,135.9816,"",{"$nulls":3},3.6239,"[M+2Na]2+",938,null,null,"PD_C",34576960,"3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid","C10H7ClO2S",225.9855,null,34576960,null,null,"KWGVHWHFCFSQAZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,3854,21,"0.40_135.9816m/z",0.396,135.9816,"",{"$nulls":3},3.6239,"[M+2Na]2+",938,null,null,"PD_C",null,"naphthalene-1-sulfonyl chloride","C10H7ClO2S",225.9855,null,"","HMDB0243956",66560,"DASJFYAPNPUBGG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7829,1,"0.45_184.9688m/z",0.447,184.9688,"",null,"✓",null,4.7979,"[M-e]+",935,null,null,"PD_C",70100,"6-Chloro-2,3-dihydro-1,2-benzisothiazol-3-one","C7H4ClNOS",184.9702,null,70100,null,null,"POPOYOKQQAEISW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,7829,3,"0.45_184.9688m/z",0.447,184.9688,"",null,"✓",null,4.7979,"[M-e]+",935,null,null,"PD_C",22876206,"6-Chloro-1,3-benzoxazole-2(3H)-thione","C7H4ClNOS",184.9702,null,22876206,null,null,"HAASPZUBSZGCKU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,7829,12,"0.45_184.9688m/z",0.447,184.9688,"",null,"✓",null,1.5032,"[2M+H]+",999,null,null,"PD_C",null,"dihydroxy-lambda3-sulfanecarbonitrile","CH2NO2S",91.9806,null,"","HMDB0012916","","QYFNKYSGTDITHU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7829,37,"0.45_184.9688m/z",0.447,184.9688,"",null,"✓",null,4.7979,"[M-e]+",935,null,null,"PD_C",22876193,"5-Chloro-1,3-benzoxazole-2(3H)-thione","C7H4ClNOS",184.9702,null,22876193,null,null,"BOBIZYYFYLLRAH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,8788,2,"0.47_196.9956m/z",0.472,196.9956,"",null,"✓",null,4.7711,"[M+H-NH3]+",713,963,null,"PD_A",13235831,"4-Bromoamphetamine","C9H12BrN",213.0153,null,13235831,null,null,"SMNXUMMCCOZPPN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8788,5,"0.47_196.9956m/z",0.472,196.9956,"",null,"✓",null,4.7711,"[M+H-NH3]+",713,927,null,"PD_A",61610648,"2-Bromoamphetamine","C9H12BrN",213.0153,null,61610648,null,null,"VGJBPBDFJNFFRO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8788,7,"0.47_196.9956m/z",0.472,196.9956,"",null,"✓",null,4.7711,"[M+H-NH3]+",713,906,null,"PD_A",61610659,"3-Bromoamphetamine","C9H12BrN",213.0153,null,61610659,null,null,"ATRSAWXXYCBXLI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8788,10,"0.47_196.9956m/z",0.472,196.9956,"",null,"✓",null,3.6092,"[M+2Na-H]+",997,854,null,"PD_A",15090230,"3-Methylphosphinicopropionic acid","C4H9O4P",152.0238,null,15090230,null,null,"QXFUBAAEKCHBQY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8788,14,"0.47_196.9956m/z",0.472,196.9956,"",null,"✓",null,2.0202,"[M+H-H2O]+",712,777,null,"PD_A",4489229,"1-(4-Bromophenyl)-1-propanol","C9H11BrO",213.9993,null,4489229,null,null,"QLMFTKHAIDWIDC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,8788,9,"0.47_196.9956m/z",0.472,196.9956,"",null,"✓",null,4.1184,"[M-e]+",995,null,null,"PD_C",55690603,"5-Methoxy-2(3H)-benzothiazolethione","C8H7NOS2",196.9969,null,55690603,null,null,"JDPITNFDYXOKRM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,12166,1,"0.47_104.6963m/z",0.472,104.6963,"",null,"✓",null,2.3823,"[M+2H+Na]3+",738,null,null,"PD_D",null,"2,6-diamino-4-(piperidin-1-yl)-1-(sulfooxy)pyrimidin-1-ium","C9H15N5O4S",289.0845,null,"","HMDB0254741",4202,"OEOLOEUAGSPDLT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2199,1,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,2.9305,"[M+2Na]2+",992,null,null,"PD_C",2109181497,"1,10-Dihydroxy-8-(hydroxymethyl)naphtho[1,2-c]isochromen-6-one","C18H12O5",308.0685,null,2109181497,null,null,"NCBCXVQXOYNFQF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,2199,4,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,1.9291,"[M+H-NH3]+",998,null,null,"PD_C",78027006,"4-Amino-5-(3-pyridinyl)-4H-1,2,4-triazole-3-thiol","C7H7N5S",193.0422,null,78027006,null,null,"PMSNUXITFAAPEK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,2199,23,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,2.8137,"[M+Na]+",1000,null,null,"PD_C",112279615,"4-Amino-2,5-difluorobenzonitrile","C7H4F2N2",154.0343,null,112279615,null,null,"LAPGMTOHOQPDGI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,2199,38,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,2.8137,"[M+Na]+",1000,null,null,"PD_C",143879781,"3-Amino-2,6-difluorobenzonitrile","C7H4F2N2",154.0343,null,143879781,null,null,"RXLFDOQOCRNACG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,2199,45,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,1.3287,"[2M+3H2O+2H]2+",995,null,null,"PD_C",null,"1-isothiocyanato-3-methanesulfinylpropane","C5H9NOS2",163.0126,null,"505-44-2","HMDB0006095",10455,"LELAOEBVZLPXAZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2199,46,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,1.3348,"[2M+3H2O+2H]2+",995,null,null,"PD_C",505442,"Iberin","C5H9NOS2",163.0126,null,505442,null,null,"LELAOEBVZLPXAZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,2199,54,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,3.5929,"[2M+H]+",952,null,null,"PD_C",null,"2-chlorobuta-1,3-diene","C4H5Cl",88.008,null,"","HMDB0250123",31369,"YACLQRRMGMJLJV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2199,66,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,1.9291,"[M+H-NH3]+",998,null,null,"PD_C",36209515,"4-Amino-5-(4-pyridyl)-4H-1,2,4-triazole-3-thiol","C7H7N5S",193.0422,null,36209515,null,null,"LHSIJUVRXSETDR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,2199,93,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,2.8137,"[M+Na]+",1000,null,null,"PD_C",885520263,"4,6-Difluoro-1H-indazole","C7H4F2N2",154.0343,null,885520263,null,null,"IVIBUEIPYSZJAI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,2199,100,"0.49_177.0239m/z",0.494,177.0239,"",null,"✓",null,2.8137,"[M+Na]+",1000,null,null,"PD_C",944898968,"5,6-Difluoro-1H-indazole","C7H4F2N2",154.0343,null,944898968,null,null,"JNGSIOXFVHBGMU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,3148,1,"0.49_147.0498m/z",0.494,147.0498,"",null,"✓",null,2.5906,"[M+H+Na]2+",987,null,null,"PD_C",64777,"Tolbutamide","C12H18N2O3S",270.1038,null,64777,null,null,"JLRGJRBPOGGCBT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,3148,36,"0.49_147.0498m/z",0.494,147.0498,"",null,"✓",null,3.5999,"[M+2H+Na]3+",970,null,null,"PD_C",0,"[(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate","C22H24O8",416.1471,{"$nulls":4},"XLOJLWAYOTYURW-NZRBFCARSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,3148,49,"0.49_147.0498m/z",0.494,147.0498,"",null,"✓",null,3.5999,"[M+2H+Na]3+",970,null,null,"PD_C",80453389,"(10E)-6,10-Dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,11a-octahydro-6,9-epoxycyclodeca[b]furan-4-yl (2E)-4-(acetyloxy)-2-methylbut-2-enoate","C22H24O8",416.1471,null,80453389,null,null,"NTACYUQODXBPIK-DECBNBDHSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,3148,61,"0.49_147.0498m/z",0.494,147.0498,"",null,"✓",null,3.5999,"[M+2H+Na]3+",970,null,null,"PD_C",116988911,"Isobyakangelicin angelate","C22H24O8",416.1471,null,116988911,null,null,"VTMREZQNDKWTII-SDQBBNPISA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,3148,75,"0.49_147.0498m/z",0.494,147.0498,"",null,"✓",null,3.5999,"[M+2H+Na]3+",970,null,null,"PD_C",20052726,"2-Butenoic acid, 2-methyl-, 2-hydroxy-1-[[(4-methoxy-7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]methyl]-2-methylpropyl ester","C22H24O8",416.1471,null,20052726,null,null,"QUSMURJIBTWAOP-WUXMJOGZSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,3148,84,"0.49_147.0498m/z",0.494,147.0498,"",null,"✓",null,0.7542,"[M+2H]2+",981,null,null,"PD_C",391670487,"(5-Oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid","C17H12N2O3",292.0848,null,391670487,null,null,"INSBKYCYLCEBOD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,4278,1,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},0.6287,"[M+2H]2+",995,null,null,"PD_C",null,"(5-phenyl-1,2,4-thiadiazol-3-yl)thiourea","C9H8N4S2",236.019,null,"","HMDB0259036","","SYUDBTUGKORDCD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4278,2,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},0.633,"[M+2H]2+",995,null,null,"PD_C",26907471,"N-Phenyl-N'-(1,3,4-thiadiazol-2-yl)thiourea","C9H8N4S2",236.019,null,26907471,null,null,"CSUHGRXUQXQHRB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,4278,17,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4258,"[M-e]+",997,null,null,"PD_C",null,"3-(methylsulfanyl)propanoate","C4H7O2S",119.0172,null,"","HMDB0304155","","CAOMCZAIALVUPA-UHFFFAOYSA-M","Human Metabolome Database"]
[1,4278,18,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},0.5665,"[M+2H+Na]3+",981,null,null,"PD_C",null,"N-(4-hydroxyphenyl)-2-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-2-yl)acetamide","C15H12N2O5S",332.0467,null,"","HMDB0258182",667575,"PUPNJSIFIXXJCH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4278,19,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4344,"[M+H-NH3]+",997,null,null,"PD_C",null,"(2S)-2-amino-3-(methylsulfanyl)propanoic acid","C4H9NO2S",135.0354,null,"1187-84-4","HMDB0002108",24417,"IDIDJDIHTAOVLG-GSVOUGTGSA-N","Human Metabolome Database"]
[1,4278,20,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4344,"[M+H-NH3]+",997,null,null,"PD_C",null,"methyl 2-amino-3-sulfanylpropanoate","C4H9NO2S",135.0354,null,"","HMDB0250704",4040,"MCYHPZGUONZRGO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4278,21,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4344,"[M+H-NH3]+",997,null,null,"PD_C",null,"2-(methylamino)-3-sulfanylpropanoic acid","C4H9NO2S",135.0354,null,"","HMDB0255186",2795200,"DVOOXRTYGGLORL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4278,22,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4344,"[M+H-NH3]+",997,null,null,"PD_C",null,"1lambda6-thiomorpholine-1,1-dione","C4H9NO2S",135.0354,null,"","HMDB0259018","","NDOVLWQBFFJETK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4278,23,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4418,"[M+H-NH3]+",997,null,null,"PD_C",454295,"DL-Homocysteine","C4H9NO2S",135.0354,null,454295,null,null,"FFFHZYDWPBMWHY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,4278,51,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4418,"[M+H-NH3]+",997,null,null,"PD_C",1187844,"S-Methyl-L-cysteine","C4H9NO2S",135.0354,null,1187844,null,null,"IDIDJDIHTAOVLG-VKHMYHEASA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,4278,91,"0.49_119.0169m/z",0.494,119.0169,"",{"$nulls":3},1.4418,"[M+H-NH3]+",997,null,null,"PD_C",3335522,"2-[(2-Aminoethyl)sulfanyl]acetic acid","C4H9NO2S",135.0354,null,3335522,null,null,"HMZKKJDOCRYTTH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,4882,1,"0.49_86.9915m/z",0.494,86.9915,"",{"$nulls":3},1.1457,"[M+2Na]2+",997,null,null,"PD_C",141902,"2-Thiouracil","C4H4N2OS",128.0044,null,141902,null,null,"ZEMGGZBWXRYJHK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,4882,49,"0.49_86.9915m/z",0.494,86.9915,"",{"$nulls":3},1.1457,"[M+2Na]2+",997,null,null,"PD_C",null,"2-sulfanylpyrimidin-4-ol","C4H4N2OS",128.0044,null,"","HMDB0245323",1586,"ZEMGGZBWXRYJHK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4882,50,"0.49_86.9915m/z",0.494,86.9915,"",{"$nulls":3},1.1457,"[M+2Na]2+",997,null,null,"PD_C",null,"1,3-thiazole-4-carboxamide","C4H4N2OS",128.0044,null,"","HMDB0258976","","PQQRHWFRZHFGFM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4882,51,"0.49_86.9915m/z",0.494,86.9915,"",{"$nulls":3},1.1457,"[M+2Na]2+",997,null,null,"PD_C","DTXSID4021347","Thiouracil","C4H4N2OS",128.0044,null,"",null,null,"ZEMGGZBWXRYJHK-UHFFFAOYSA-N","ToxCast"]
[1,4983,1,"0.49_228.9479m/z",0.494,228.9479,"",{"$nulls":3},0.827,"[M+2Na-H]+",991,null,null,"PD_C",10551152,"5-(2-Thienyl)-1,3,4-oxadiazole-2(3H)-thione","C6H4N2OS2",183.9765,null,10551152,null,null,"BRVMOBLCZJOKJV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,4983,26,"0.49_228.9479m/z",0.494,228.9479,"",{"$nulls":3},0.827,"[M+2Na-H]+",991,null,null,"PD_C",31895779,"2-sulfanylthieno[3,2-d]pyrimidin-4(1H)-one","C6H4N2OS2",183.9765,null,31895779,null,null,"SZDUJHZOLZGLMV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,6776,1,"0.49_134.0013m/z",0.494,134.0013,"",{"$nulls":3},1.6103,"[M+2Na-H]+",998,null,null,"PD_C",null,"1,3-thiazolidine","C3H7NS",89.0299,null,"","HMDB0258978","","OGYGFUAIIOPWQD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6776,2,"0.49_134.0013m/z",0.494,134.0013,"",{"$nulls":3},2.3888,"[M+H-NH3]+",950,null,null,"PD_C",5544354,"N-(Aminocarbonyl)-3-chloropropanamide","C4H7ClN2O2",150.0196,null,5544354,null,null,"HRYUUBFCDGPNLW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,6776,29,"0.49_134.0013m/z",0.494,134.0013,"",{"$nulls":3},2.3888,"[M+H-NH3]+",950,null,null,"PD_C",4002215,"N'-Acetyl-2-chloroacetohydrazide","C4H7ClN2O2",150.0196,null,4002215,null,null,"DVMOPVMOVOSVQB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,6776,53,"0.49_134.0013m/z",0.494,134.0013,"",{"$nulls":3},2.1278,"[M+H-2H2O]+",949,null,null,"PD_C",10310211,"6-Chloroguanine","C5H4ClN5",169.0155,null,10310211,null,null,"UWLJXPUSGWRVJO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,6776,95,"0.49_134.0013m/z",0.494,134.0013,"",{"$nulls":3},2.1278,"[M+H-2H2O]+",949,null,null,"PD_C",1839185,"2-Chloroadenine","C5H4ClN5",169.0155,null,1839185,null,null,"HBJGQJWNMZDFKL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,6890,1,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},1.9691,"[M+H+Na]2+",995,null,null,"PD_C",119256405,"2-Amino-4,6-difluorobenzothiazole","C7H4F2N2S",186.0063,null,119256405,null,null,"DDKKXSCVPKDRRS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,6890,7,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},1.9691,"[M+H+Na]2+",995,null,null,"PD_C",788124345,"5,7-Difluoro-1,3-benzothiazol-2-amine","C7H4F2N2S",186.0063,null,788124345,null,null,"OEEBJKDZPLDBQI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,6890,38,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},1.9691,"[M+H+Na]2+",995,null,null,"PD_C",352214938,"5,6-Difluoro-1,3-benzothiazol-2-amine","C7H4F2N2S",186.0063,null,352214938,null,null,"LTJNALXNNMUKHU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,6890,75,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.5127,"[M+H-NH3]+",998,null,null,"PD_C",52904,"L-Cysteine","C3H7NO2S",121.0198,null,52904,null,null,"XUJNEKJLAYXESH-REOHCLBHSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,6890,91,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.5127,"[M+H-NH3]+",998,null,null,"PD_C",154350295,"Cyclopropanesulfonamide","C3H7NO2S",121.0198,null,154350295,null,null,"WMSPXQIQBQAWLL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,6890,95,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.5127,"[M+H-NH3]+",998,null,null,"PD_C",null,"(2S)-2-amino-3-sulfanylpropanoic acid","C3H7NO2S",121.0198,null,"921-01-7","HMDB0003417",92851,"XUJNEKJLAYXESH-UWTATZPHSA-N","Human Metabolome Database"]
[1,6890,96,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.521,"[M+H-NH3]+",998,null,null,"PD_C",null,"(2R)-2-amino-3-sulfanylpropanoic acid","C3H7NO2S",121.0197,null,"52-90-4","HMDB0000574",5862,"XUJNEKJLAYXESH-REOHCLBHSA-N","Human Metabolome Database"]
[1,6890,97,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.521,"[M+H-NH3]+",998,null,null,"PD_C",null,"2-amino-3-sulfanylpropanoic acid","C3H7NO2S",121.0197,null,"","HMDB0251515",594,"XUJNEKJLAYXESH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6890,98,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.696,"[M+2Na]2+",948,null,null,"PD_C","DTXSID4044454","Ethyl 4-chloro-3-oxobutanoate","C6H9ClO3",164.024,null,"",null,null,"","ToxCast"]
[1,6890,99,"0.49_105.0016m/z",0.494,105.0016,"",{"$nulls":3},4.6989,"[M+2Na]2+",997,null,null,"PD_C",null,"2-amino-4-(nitrososulfanyl)butanoic acid","C4H8N2O3S",164.0256,null,"","HMDB0257418",10197849,"QWPCKAAAWDCDCW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8405,2,"0.49_102.0116m/z",0.494,102.0116,"",{"$nulls":3},4.9919,"[M+H]+",998,null,null,"PD_C",4100418,"1,2,3-Thiadiazol-5-amine","C2H3N3S",101.0048,null,4100418,null,null,"PVGHNTXQMCYYGF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,8405,12,"0.49_102.0116m/z",0.494,102.0116,"",{"$nulls":3},4.9919,"[M+H]+",998,null,null,"PD_C",null,"1,3,4-thiadiazol-2-amine","C2H3N3S",101.0048,null,"","HMDB0244972","","QUKGLNCXGVWCJX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8405,13,"0.49_102.0116m/z",0.494,102.0116,"",{"$nulls":3},4.667,"[M+2Na]2+",998,null,null,"PD_C",null,"(2,5-dioxoimidazolidin-4-yl)urea","C4H6N4O3",158.044,null,"97-59-6","HMDB0000462",204,"POJWUDADGALRAB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8405,14,"0.49_102.0116m/z",0.494,102.0116,"",{"$nulls":3},4.667,"[M+2Na]2+",998,null,null,"PD_C",null,"(5-hydroxy-2-oxo-2,3-dihydro-1H-imidazol-4-yl)urea","C4H6N4O3",158.044,null,"","HMDB0248150",54079164,"MLVVTNIFHMERMU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8405,15,"0.49_102.0116m/z",0.494,102.0116,"",{"$nulls":3},4.667,"[M+2Na]2+",998,null,null,"PD_C","DTXSID3020043","Allantoin","C4H6N4O3",158.044,null,"",null,null,"","ToxCast"]
[1,4983,48,"0.49_228.9479m/z",0.494,228.9479,"",{"$nulls":3},1.0008,"[M+H-NH3]+",713,null,null,"PD_D",178946242,"3-Bromo-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one","C6H7BrF3NO",244.9663,null,178946242,null,null,"ULBYKRDEJLEBER-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,8405,1,"0.49_102.0116m/z",0.494,102.0116,"",{"$nulls":3},1.2058,"[M+2H]2+",702,null,null,"PD_D",null,"1,1,1-trichloroheptane","C7H13Cl3",202.0083,null,"","HMDB0244031",10352851,"XQFUVDNFWZHPEJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7060,1,"0.51_132.0896n",0.514,"133.0970, 115.0863","[M+H]+, [M+H-H2O]+",132.0896,"✓",null,1.8159,"[M+H]+, [M+H-H2O]+",999,991,null,"PD_A",616079,"DL-Ornithine","C5H12N2O2",132.0899,null,616079,null,null,"AHLPHDHHMVZTML-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7060,5,"0.51_132.0896n",0.514,"133.0970, 115.0863","[M+H]+, [M+H-H2O]+",132.0896,"✓",null,1.8159,"[M+H]+, [M+H-H2O]+",999,968,null,"PD_A",99363276,"4,5-Diaminopentanoic acid","C5H12N2O2",132.0899,null,99363276,null,null,"PQGAAJQIFBEYSA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,7060,11,"0.51_132.0896n",0.514,"133.0970, 115.0863","[M+H]+, [M+H-H2O]+",132.0896,"✓",null,1.8159,"[M+H]+, [M+H-H2O]+",999,882,null,"PD_A",4746365,"2-Amino-3-(dimethylamino)propionic acid","C5H12N2O2",132.0899,null,4746365,null,null,"KEZRWUUMKVVUPT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,7060,24,"0.51_132.0896n",0.514,"133.0970, 115.0863","[M+H]+, [M+H-H2O]+",132.0896,"✓",null,1.8159,"[M+H]+, [M+H-H2O]+",999,484,null,"PD_A",348663,"D-Ornithine","C5H12N2O2",132.0899,null,348663,null,null,"AHLPHDHHMVZTML-SCSAIBSYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,7943,8,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.5882,"[M+H]+",997,989,null,"PD_A",56871,"L-Lysine","C6H14N2O2",146.1055,null,56871,null,null,"KDXKERNSBIXSRK-YFKPBYRVSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,7943,18,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.5882,"[M+H]+",997,974,null,"PD_A",76144815,"Mildronate","C6H14N2O2",146.1055,null,76144815,null,null,"PVBQYTCFVWZSJK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7943,20,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.7472,"[M-e]+",997,969,null,"PD_A",462588,"Carbamylcholine cation","C6H15N2O2",147.1134,null,462588,null,null,"VPJXQGSRWJZDOB-UHFFFAOYSA-O","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7943,26,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,949,null,"PD_A",1723008,"D-Pipecolinic acid","C6H11NO2",129.079,null,1723008,null,null,"HXEACLLIILLPRG-RXMQYKEDSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,10602,1,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,2.8781,"[M+H]+",992,772,null,"PD_A",347842,"1-(4-Fluorophenyl)-2-phenylethanone","C14H11FO",214.0794,null,347842,null,null,"YFYKGCQUWKAFLW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,374,60,"0.51_288.9211m/z",0.514,288.9211,"",null,"✓",null,2.5394,"[2M+Na]+",995,null,null,"PD_C",null,"4-hydroxy-2,3-dihydro-1,3-thiazole-2-thione","C3H3NOS2",132.9656,null,"","HMDB0246587",13081071,"FCLPKVGYPVJJJH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,374,61,"0.51_288.9211m/z",0.514,288.9211,"",null,"✓",null,2.5394,"[2M+Na]+",995,null,null,"PD_C",null,"2-sulfanylidene-1,3-thiazolidin-4-one","C3H3NOS2",132.9656,null,"","HMDB0257201","","KIWUVOGUEXMXSV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4871,54,"0.51_246.9444m/z",0.514,246.9444,"",{"$nulls":3},2.5919,"[M+K]+",994,null,null,"PD_C","DTXSID5041643","Sodium 2-formylbenzenesulfonate","C7H6O4S",207.9806,null,"",null,null,"ADPUQRRLAAPXGT-UHFFFAOYSA-M","ToxCast"]
[1,4871,55,"0.51_246.9444m/z",0.514,246.9444,"",{"$nulls":3},2.4159,"[M+Na]+",931,null,null,"PD_C",69816053,"Methyl 5-(chlorosulfonyl)furan-2-carboxylate","C6H5ClO5S",223.9546,null,69816053,null,null,"JYWNJCAFWPZETG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5524,13,"0.51_373.0437m/z",0.514,373.0437,"",null,"✓",null,3.4489,"[M+Na]+",944,null,null,"PD_C",3573908,"Dehydrogriseofulvin","C17H15ClO6",350.0557,null,3573908,null,null,"ISLYVROQSJYFAZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,5524,20,"0.51_373.0437m/z",0.514,373.0437,"",null,"✓",null,3.5058,"[2M+3H2O+2H]2+",945,null,null,"PD_C",264218237,"1H-Pyrrole-2,5-dione, 3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-nitrophenyl)-","C16H10ClN3O5",359.0309,null,264218237,null,null,"PQCXVIPXISBFPN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5524,71,"0.51_373.0437m/z",0.514,373.0437,"",null,"✓",null,3.5001,"[M+K]+",1000,null,null,"PD_C",105258375,"6-Ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one","C18H13F3O3",334.0817,null,105258375,null,null,"CPRNHRFNUCHSII-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,5538,1,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.9747,"[M+H]+",996,null,null,"PD_C",null,"2,5-dimethylthiolane","C6H12S",116.066,null,"","HMDB0302173",15247,"IBKCTZVPGMUZGZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,2,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.9833,"[M+H]+",996,null,null,"PD_C",null,"(2E)-2-methyl-1-(methylsulfanyl)but-2-ene","C6H12S",116.066,null,"89534-74-7","HMDB0032411",5362832,"PBWZEERIWACABP-GQCTYLIASA-N","Human Metabolome Database"]
[1,5538,3,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.9833,"[M+H]+",996,null,null,"PD_C",null,"(1E)-1-(propylsulfanyl)prop-1-ene","C6H12S",116.066,null,"33922-70-2","HMDB0040244",5366861,"RKVNNVDQIVWRNA-HWKANZROSA-N","Human Metabolome Database"]
[1,5538,4,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.9833,"[M+H]+",996,null,null,"PD_C",null,"3-(propylsulfanyl)prop-1-ene","C6H12S",116.066,null,"","HMDB0303124",98781,"JMLIYQJQKZYHDQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,5,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"3-(ethylsulfanyl)butan-1-ol","C6H14OS",134.0765,null,"117013-33-9","HMDB0032277",23039305,"RNFXBUGJWZOUJT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,6,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"2-methyl-2-sulfanylpentan-1-ol","C6H14OS",134.0765,null,"258823-39-1","HMDB0032374",11240503,"KMWFJTAZFAREIH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,7,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"4-methyl-4-sulfanylpentan-2-ol","C6H14OS",134.0765,null,"31539-84-1","HMDB0032375",6429308,"FDBQLLMYSACLPB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,8,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"2-methyl-3-sulfanylpentan-1-ol","C6H14OS",134.0765,null,"227456-27-1","HMDB0034878",6430888,"HABNNYNSJFKZFE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,9,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"4-methoxy-2-methylbutane-2-thiol","C6H14OS",134.0765,null,"94087-83-9","HMDB0036194",526195,"XVHGKKGBUDMTIQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,10,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"3-sulfanylhexan-1-ol","C6H14OS",134.0765,null,"51755-83-0","HMDB0040152",521348,"TYZFMFVWHZKYSE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,11,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"6-sulfanylhexan-1-ol","C6H14OS",134.0765,null,"","HMDB0247085",560126,"UGZAJZLUKVKCBM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5538,12,"0.51_117.0736m/z",0.514,117.0736,"",null,"✓",null,2.8436,"[M+H-H2O]+",996,null,null,"PD_C",null,"1-sulfanylhexan-1-ol","C6H14OS",134.0765,null,"","HMDB0254465",21910299,"AKIZPWSPNKVOMT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5892,1,"0.51_131.0893m/z",0.514,131.0893,"",null,"✓",null,3.0728,"[M+H]+",995,null,null,"PD_C",null,"3-methylcyclohexane-1-thiol","C7H14S",130.0816,null,"38699-50-2","HMDB0031537",21259899,"PWHHTYJQSMSOEC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5892,2,"0.51_131.0893m/z",0.514,131.0893,"",null,"✓",null,2.9355,"[M+H-H2O]+",995,null,null,"PD_C",null,"3-(methylsulfanyl)hexan-1-ol","C7H16OS",148.0922,null,"90180-89-5","HMDB0040153",65413,"JSASXSHMJYRPCM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5892,3,"0.51_131.0893m/z",0.514,131.0893,"",null,"✓",null,4.4885,"[M+H-H2O]+",992,null,null,"PD_C","DTXSID6052538","Diethoxy(dimethyl)silane","C6H16O2Si",148.092,null,"",null,null,"","ToxCast"]
[1,5958,1,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C",917827919,"(1s,3s)-3-(Aminomethyl)cyclobutan-1-ol","C5H11NO",101.0841,null,917827919,null,null,"KOAINJWHBAJGSO-SYDPRGILSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5958,8,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C",38041199,"Tetrahydro-2H-pyran-4-amine","C5H11NO",101.0841,null,38041199,null,null,"AHVQYHFYQWKUKB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,5958,19,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+2H]2+",1000,null,null,"PD_C",282089934,"2,2-Diallylpiperazine","C10H18N2",166.147,null,282089934,null,null,"VGEUNRYGNOQLDN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,5958,26,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.4098,"[M+H-2H2O]+",999,null,null,"PD_C",31576519,"2-(2-Methoxyethoxy)ethanamine","C5H13NO2",119.0946,null,31576519,null,null,"QWCGXANSAOXRFE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,5958,34,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C",null,"","C5H11NO",101.0841,null,"","HMDB0012815",443849,"SZBGXBOFCGNPEU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,35,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C",null,"N-butylmethanimidic acid","C5H11NO",101.0841,null,"871-71-6","HMDB0062600",13376,"QQGNLKJAIVSNCO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,36,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C",null,"pentanimidic acid","C5H11NO",101.0841,null,"","HMDB0256275","","IPWFJLQDVFKJDU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,37,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C",null,"N-ethylpropanimidic acid","C5H11NO",101.0841,null,"","HMDB0302430",521324,"ABMDIECEEGFXNC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,38,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C","DTXSID9029146","4-Methylmorpholine","C5H11NO",101.0841,null,"",null,null,"SJRJJKPEHAURKC-UHFFFAOYSA-N","ToxCast"]
[1,5958,39,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.1366,"[M+H-H2O]+",999,null,null,"PD_C","DTXSID0032314","4,4-Dimethyloxazolidine","C5H11NO",101.0841,null,"",null,null,"","ToxCast"]
[1,5958,40,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"3-methyl-2,3-dihydro-1H-pyrrole","C5H9N",83.0735,null,"","HMDB0033529",22419314,"VLBGIFUKQYTZCN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,41,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"pentanenitrile","C5H9N",83.0735,null,"110-59-8","HMDB0040173",8061,"RFFFKMOABOFIDF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,42,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"","C5H9N",83.0735,null,"","HMDB0243998","","DWKUKQRKVCMOLP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,43,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"1,2,3,4-tetrahydropyridine","C5H9N",83.0735,null,"","HMDB0244121",10176084,"VSWICNJIUPRZIK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,44,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"2-methylbut-3-yn-2-amine","C5H9N",83.0735,null,"","HMDB0245752",76319,"VUGCBIWQHSRQBZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,45,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"1-isocyano-2-methylpropane","C5H9N",83.0735,null,"","HMDB0253611","","SSWVVEYZXQCZNK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,46,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"2-isocyano-2-methylpropane","C5H9N",83.0735,null,"","HMDB0258845","","FAGLEPBREOXSAC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,47,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C",null,"3-methylbutanenitrile","C5H9N",83.0735,null,"","HMDB0302369","","QHDRKFYEGYYIIK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,48,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.2551,"[M+H]+",999,null,null,"PD_C","DTXSID0021620","Isovaleronitrile","C5H9N",83.0735,null,"",null,null,"","ToxCast"]
[1,5958,49,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.421,"[M+NH4]+",1000,null,null,"PD_C",null,"cyclopenta-1,3-diene","C5H6",66.047,null,"542-92-7","HMDB0061878",7612,"ZSWFCLXCOIISFI-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,50,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.421,"[M+NH4]+",1000,null,null,"PD_C","DTXSID0027191","1,3-Cyclopentadiene","C5H6",66.047,null,"",null,null,"","ToxCast"]
[1,5958,55,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.5494,"[M-e]+",999,null,null,"PD_C",null,"1-methyl-3,4-dihydro-2H-pyrrol-1-ium","C5H10N",84.0813,null,"","HMDB0060253",440932,"FDWZAOGDOVQOLD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,56,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.5494,"[M-e]+",999,null,null,"PD_C",null,"piperidin-1-yl","C5H10N",84.0813,null,"","HMDB0256578",5376415,"KZKRRZFCAYOXQE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5958,60,"0.51_84.0808m/z",0.514,84.0808,"",null,"✓",null,0.4098,"[M+H-2H2O]+",999,null,null,"PD_C",null,"(dimethoxymethyl)dimethylamine","C5H13NO2",119.0946,null,"","HMDB0255265",78373,"ZSXGLVDWWRXATF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7472,38,"0.51_318.9364m/z",0.514,318.9364,"",null,"✓",null,2.3341,"[M+H]+",925,null,null,"PD_C",null,"{[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid","C7H9ClO6P2S",317.9284,null,"89987-06-4","HMDB0015265",60937,"DKJJVAGXPKPDRL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7778,1,"0.51_862.3357m/z",0.514,862.3357,"",{"$nulls":3},2.0908,"[2M+NH4]+",955,null,null,"PD_C",1541209759,"1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, 1-(1-naphthalenyl) ester, (1.beta.,2R,3.alpha.,4R)-","C28H22O4",422.1518,null,1541209759,null,null,"NVOKBONTLOAJKA-VEYUFSJPSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7778,81,"0.51_862.3357m/z",0.514,862.3357,"",{"$nulls":3},2.0677,"[M+NH4]+",913,null,null,"PD_C",null,"2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","C38H52O21",844.3001,null,"150035-90-8","HMDB0040669",73092584,"VICAQHYHEATZHF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7940,1,"0.51_518.8945m/z",0.514,518.8945,"",null,"✓",null,0.7143,"[M+H]+",901,null,null,"PD_C",null,"4-(2-ethyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol","C17H12I2O3",517.8876,null,"","HMDB0248996",6237,"CZCHIEJNWPNBDE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7943,1,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",52528,"1-Aminocyclopentanecarboxylic acid","C6H11NO2",129.079,null,52528,null,null,"NILQLFBWTXNUOE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,7943,3,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",71830074,"Cyclopentanecarboxylic acid, 3-amino-, (1S,3R)-","C6H11NO2",129.079,null,71830074,null,null,"MLLSSTJTARJLHK-CRCLSJGQSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,7943,4,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",475116,"N-Methyl-L-proline","C6H11NO2",129.079,null,475116,null,null,"CWLQUGTUXBXTLF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,7943,22,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",498953,"Nipecotic acid","C6H11NO2",129.079,null,498953,null,null,"XJLSEXAGTJCILF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,7943,35,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",56879460,".beta.-Homoproline","C6H11NO2",129.079,null,56879460,null,null,"ADSALMJPJUKESW-RXMQYKEDSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7943,48,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",60643869,"Vigabatrin","C6H11NO2",129.079,null,60643869,null,null,"PJDFLNIOAUIZSL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7943,52,"0.51_147.1126m/z",0.514,147.1126,"",null,"✓",null,1.418,"[M+NH4]+",998,null,null,"PD_C",3105951,"L-Pipecolic acid","C6H11NO2",129.079,null,3105951,null,null,"HXEACLLIILLPRG-YFKPBYRVSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,8061,1,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},0.3492,"[M+K]+",993,null,null,"PD_C",null,"2,2-disulfanylbutanedioic acid","C4H6O4S2",181.9708,null,"","HMDB0257653",17868888,"QOKYAILCOIEKMY-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8061,2,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},0.3547,"[M+K]+",993,null,null,"PD_C",null,"2,3-disulfanylbutanedioic acid","C4H6O4S2",181.9708,null,"304-55-2","HMDB0014706",9354,"ACTRVOBWPAIOHC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9381,1,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.4458,"[M+H-H2O]+",996,null,null,"PD_C",605659038,"2-(4,4-Difluoropiperidin-1-yl)ethanamine","C7H14F2N2",164.1125,null,605659038,null,null,"BVYNFUYPUXPMCI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,9381,26,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C",null,"(8E)-9-[(1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy]non-8-enoic acid","C18H28O3",292.2038,null,"52591-16-9","HMDB0030996",6441679,"OYKAXBUWOIRLGF-VMBRNALUSA-N","Human Metabolome Database"]
[1,9381,27,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C",null,"10-methoxyheptadec-1-en-4,6-diyne-3,9-diol","C18H28O3",292.2038,null,"133921-57-0","HMDB0038035",5320688,"QSLYECSTHSYXDL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9381,28,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C",null,"1-(4-hydroxy-3-methoxyphenyl)undecan-3-one","C18H28O3",292.2038,null,"53172-04-6","HMDB0040806",13733135,"CNKCFVAEACZBPL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9381,29,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C",null,"8-[(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl]octanoic acid","C18H28O3",292.2038,null,"85551-10-6","HMDB0301804",5280411,"PMTMAFAPLCGXGK-JMTMCXQRSA-N","Human Metabolome Database"]
[1,9381,30,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C",null,"1-(3,4-dimethoxyphenyl)decan-3-one","C18H28O3",292.2038,null,"","HMDB0302136",85807832,"WPGKEQMMTRTWDF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9381,31,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C",null,"8-{4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}octanoic acid","C18H28O3",292.2038,null,"","HMDB0302724","","PMTMAFAPLCGXGK-CLTKARDFSA-N","Human Metabolome Database"]
[1,9381,32,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8741,"[M+2H]2+",980,null,null,"PD_C","DTXSID7027623","Methyl 3,5-bis(tert-butyl)-4-hydroxyhydrocinnamate","C18H28O3",292.2038,null,"",null,null,"","ToxCast"]
[1,9381,33,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8775,"[M+2H]2+",980,null,null,"PD_C",125559742,"9-Oxo-10E,12Z,15Z-octadecatrienoic acid","C18H28O3",292.2038,null,125559742,null,null,"ACHDMUPTZYZIGR-CUHSZNQNSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,9381,49,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8775,"[M+2H]2+",980,null,null,"PD_C",2111899228,"(3E,6E,8E,12E)-11-Hydroxy-4,8,10,12-tetramethyltetradeca-3,6,8,12-tetraenoic acid","C18H28O3",292.2038,null,2111899228,null,null,"RSPXKHIGUUKIRP-JTDATLEMSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,9381,65,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8775,"[M+2H]2+",980,null,null,"PD_C",67204664,"Chromomoric acid B","C18H28O3",292.2038,null,67204664,null,null,"PMTMAFAPLCGXGK-TTXFDSJOSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,9381,88,"0.51_147.1099m/z",0.514,147.1099,"",{"$nulls":3},4.8775,"[M+2H]2+",980,null,null,"PD_C",1212134025,"4-Hydroxy-6-[2-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)ethyl]oxan-2-one","C18H28O3",292.2038,null,1212134025,null,null,"XQUGJIFOYBNDBQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,10602,12,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,2.5819,"[M+H+Na]2+",977,null,null,"PD_C",473273040,"17.beta.-Carboxy-17.alpha.-formyloxydexamethasone","C22H27FO6",406.1792,null,473273040,null,null,"OXMUBZJVZDQGKL-CXSFZGCWSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,10602,24,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,1.6182,"[M+2Na]2+",920,null,null,"PD_C",244195344,"p-Chloroisobutyrylfentanyl","C23H29ClN2O",384.1968,null,244195344,null,null,"YWHLYGSHOQKCJG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,10602,40,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,1.6182,"[M+2Na]2+",920,null,null,"PD_C",175033268,"4-Chloro-N-[trans-4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl]-N-methylbenzamide","C23H29ClN2O",384.1968,null,175033268,null,null,"WBNUHWUTAHSPER-XYWHTSSQSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,10602,75,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,0.2322,"[M+H+Na]2+",970,null,null,"PD_C",162616708,"Isolupalbigenin","C25H26O5",406.178,null,162616708,null,null,"FXJPTJQFJYNFKC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,10602,92,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,0.2862,"[M+H-NH3]+",992,null,null,"PD_C",833482534,"1-[2-(4-Fluorophenoxy)phenyl]-N-methylmethanamine","C14H14FNO",231.1059,null,833482534,null,null,"BSDBBIKNDVSUNF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,10689,1,"0.51_509.0192m/z",0.514,509.0192,"",null,"✓",null,1.223,"[2M+H]+",977,null,null,"PD_C",null,"benzene-1,2,4,5-tetracarboxylic acid","C10H6O8",254.0063,null,"","HMDB0256992","","CYIDZMCFTVVTJO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10689,2,"0.51_509.0192m/z",0.514,509.0192,"",null,"✓",null,1.223,"[2M+H]+",977,null,null,"PD_C","DTXSID8044466","Pyromellitic acid","C10H6O8",254.0063,null,"",null,null,"","ToxCast"]
[1,10689,3,"0.51_509.0192m/z",0.514,509.0192,"",null,"✓",null,4.6441,"[2M+H]+",990,null,null,"PD_C",26447858,"Methyl hydroxy[di(2-thienyl)]acetate","C11H10O3S2",254.0071,null,26447858,null,null,"SYHWYWHVEQQDMO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12064,1,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,1.6088,"[M+H-2H2O]+",999,null,null,"PD_C",6329288,"3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-(3-nitrophenyl)propanoic acid","C17H12N2O6",340.0695,null,6329288,null,null,"DTKRLTRFQBPDBG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,12064,3,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,0.4272,"[M+2Na-H]+",1000,null,null,"PD_C",null,"2-[3-fluoro-4-(4-hydroxyphenyl)phenyl]propanoic acid","C15H13FO3",260.0849,null,"","HMDB0060917",157678,"GTSMMBJBNJDFRA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12064,4,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,1.3932,"[M+NH4]+",998,null,null,"PD_C",144059869,"4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid","C12H8F3NO2S",287.0228,null,144059869,null,null,"DRFFZMPSUPHSJN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,12064,58,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,3.9175,"[2M+H]+",994,null,null,"PD_C",15090230,"3-Methylphosphinicopropionic acid","C4H9O4P",152.0238,null,15090230,null,null,"QXFUBAAEKCHBQY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,12064,84,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,3.8887,"[M+Na]+",991,null,null,"PD_C",null,"pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,9,11,14,16(20),17-nonaene-8,13-dione","C20H10O2",282.0681,null,"","HMDB0249000",18301,"MYRYNZSMCVOJHZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12064,85,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,3.8887,"[M+Na]+",991,null,null,"PD_C",null,"1,2-dihydroperylene-1,2-dione","C20H10O2",282.0681,null,"","HMDB0256354","","IYYMDGDZPDXTGT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12064,86,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,4.9264,"[M+K]+",999,null,null,"PD_C",82517122,"5-Methyl-7-methoxyisoflavone","C17H14O3",266.0943,null,82517122,null,null,"WGOUYULOZZRTFS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,12064,96,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,4.9264,"[M+K]+",999,null,null,"PD_C",29976770,"4'-Methoxy-6-methylflavone","C17H14O3",266.0943,null,29976770,null,null,"YTSXWTNKPYQBGN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,94,1,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,0.33,"[M+H-2H2O]+",705,null,null,"PD_D",51310306,"4-(4-Bromobenzoyl)benzoic acid","C14H9BrO3",303.9735,null,51310306,null,null,"CEXBCYLBJZXNNN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,94,8,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,2.5866,"[M+H-H2O]+",897,null,null,"PD_D",288843710,"2-Chloro-N-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzamide","C10H7ClN2O2S2",285.9637,null,288843710,null,null,"ASQCDMREWAPGIY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,94,13,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,0.33,"[M+H-2H2O]+",705,null,null,"PD_D",2159402,"2-(4-Bromobenzoyl)benzoic acid","C14H9BrO3",303.9735,null,2159402,null,null,"NONNFIAFWRSPPY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,94,20,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,2.2919,"[M+H-2H2O]+",587,null,null,"PD_D",104149146,"N-(2-Bromoethyl)-3-(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide","C7H15BrClN2O2P",303.9743,null,104149146,null,null,"ZJVAVRRLTFVZIP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,94,28,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,0.2284,"[M+H-H2O]+",706,null,null,"PD_D",572838,"2-Bromoanthraquinone","C14H7BrO2",285.9629,null,572838,null,null,"VTSDGYDTWADUJQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,94,59,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,1.7946,"[M-e]+",591,null,null,"PD_D",409346709,"6-Bromo-2-chloro-3-ethylquinoline","C11H9BrClN",268.9607,null,409346709,null,null,"RDBIGYMOEAEGJM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,94,78,"0.51_268.9597m/z",0.514,268.9597,"",null,"✓",null,0.2284,"[M+H-H2O]+",706,null,null,"PD_D",13292052,"3-Bromo-9,10-phenanthrenedione","C14H7BrO2",285.9629,null,13292052,null,null,"OFVPOKPVPJPQAY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,374,1,"0.51_288.9211m/z",0.514,288.9211,"",null,"✓",null,0.65,"[2M+3H2O+2H]2+",597,null,null,"PD_D",885519926,"3-Bromo-6-chloro-4-nitro-1H-indazole","C7H3BrClN3O2",274.9097,null,885519926,null,null,"HMTZZHGVKDVBPI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,374,27,"0.51_288.9211m/z",0.514,288.9211,"",null,"✓",null,0.65,"[2M+3H2O+2H]2+",597,null,null,"PD_D",1072944569,"8-Bromo-6-chloro-3-nitroimidazo[1,2-a]pyridine","C7H3BrClN3O2",274.9097,null,1072944569,null,null,"UUNOBPZRFNJWHM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,1316,1,"0.51_356.9085m/z",0.514,356.9085,"",{"$nulls":3},0.0092,"[2M+H]+",839,null,null,"PD_D","DTXSID4027282","Phenyl phosphorus dichloride","C6H5Cl2P",177.9506,null,"",null,null,"","ToxCast"]
[1,4871,1,"0.51_246.9444m/z",0.514,246.9444,"",{"$nulls":3},1.3868,"[2M+H]+",708,null,null,"PD_D",107095,"2-Bromoethanamine","C2H6BrN",122.9684,null,107095,null,null,"IZQAUUVBKYXMET-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,4871,31,"0.51_246.9444m/z",0.514,246.9444,"",{"$nulls":3},1.704,"[M+NH4]+",415,null,null,"PD_D",3890991,"Bis(2-bromoethyl)amine","C4H9Br2N",228.9102,null,3890991,null,null,"GVLQQPDTOWRBRC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5524,1,"0.51_373.0437m/z",0.514,373.0437,"",null,"✓",null,0.9133,"[M+H-2H2O]+",702,null,null,"PD_D",220899036,"Metrafenone","C19H21BrO5",408.0572,null,220899036,null,null,"AMSPWOYQQAWRRM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,5524,14,"0.51_373.0437m/z",0.514,373.0437,"",null,"✓",null,4.3392,"[M-e]+",708,null,null,"PD_D",307537457,"N-[2-(1H-Benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide","C17H16BrN3O2",373.0426,null,307537457,null,null,"XWFRNTHGPRGCNS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,7472,1,"0.51_318.9364m/z",0.514,318.9364,"",null,"✓",null,1.1645,"[M+CH3OH+H]+",584,null,null,"PD_D",51069900,"6-Bromo-4-chloro-3-formylcoumarin","C10H4BrClO3",285.9032,null,51069900,null,null,"IODFACUSJKQFGW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,7472,37,"0.51_318.9364m/z",0.514,318.9364,"",null,"✓",null,1.8623,"[M+H]+",569,null,null,"PD_D",null,"(E)-bis(3,4-dichlorophenyl)diazene","C12H6Cl4N2",317.9285,null,"14047-09-7","HMDB0032856","","SOBGIMQKWDUEPY-ISLYRVAYSA-N","Human Metabolome Database"]
[1,7472,39,"0.51_318.9364m/z",0.514,318.9364,"",null,"✓",null,4.055,"[M+2Na-H]+",683,null,null,"PD_D",15115761,"4-[(4-Bromophenyl)sulfanyl]butanoic acid","C10H11BrO2S",273.9663,null,15115761,null,null,"QHQKCTPXHCXNAR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,8061,3,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},1.0434,"[2M+H]+",16,null,null,"PD_D",null,"(methylselanyl)methane","C2H6Se",109.9635,null,"593-79-3","HMDB0033212",11648,"RVIXKDRPFPUUOO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8061,4,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},1.3651,"[M+H-NH3]+",816,null,null,"PD_D",313339365,"4,6-Dichloro-2-(methylthio)pyrimidine-5-carboxamide","C6H5Cl2N3OS",236.953,null,313339365,null,null,"QTFKDTZXKGLBBX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,8061,38,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},4.6279,"[M-e]+",599,null,null,"PD_D",163452786,"5-Bromo-2-chloro-3,4-diaminopyridine","C5H5BrClN3",220.9355,null,163452786,null,null,"IFEZDSVRWYQAJR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,8061,70,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},4.6279,"[M-e]+",599,null,null,"PD_D",205672248,"5-Bromo-2-chloro-N-methylpyrimidin-4-amine","C5H5BrClN3",220.9355,null,205672248,null,null,"CFBYDDCMISMIAQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,8061,81,"0.51_220.9340m/z",0.514,220.934,"",{"$nulls":3},4.6279,"[M-e]+",599,null,null,"PD_D",6314121,"5-Bromo-4-chloro-6-methylpyrimidin-2-amine","C5H5BrClN3",220.9355,null,6314121,null,null,"HSYWUFCGTXDANS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,10602,2,"0.51_215.0873m/z",0.514,215.0873,"",null,"✓",null,0.5412,"[M+H]+",258,null,null,"PD_D",108238091,"2-Phenoxyphenylboronic acid","C12H11BO3",214.0801,null,108238091,null,null,"AVOWPOFIQZSVGV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,12064,22,"0.51_305.0562m/z",0.514,305.0562,"",null,"✓",null,1.7788,"[M+CH3OH+H]+",832,null,null,"PD_D",20419685,"2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine","C10H10Cl2N4O",272.0232,null,20419685,null,null,"ASNBMEFTEPQHDX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,9100,1,"0.54_393.0823m/z",0.535,393.0823,"",null,"✓",null,2.406,"[M+Na]+",995,809,null,"PD_A",801227827,"N-(5-Benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide","C18H18N4OS2",370.0922,null,801227827,null,null,"LHMBJRUBDQYYSV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,375,1,"0.54_949.3076m/z",0.535,949.3076,"",{"$nulls":3},0.4004,"[M+CH3OH+H]+",917,null,null,"PD_C",null,"5-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-{2-[4-({4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl}amino)-2-sulfophenyl]ethenyl}benzene-1-sulfonic acid","C40H44N12O10S2",916.2745,null,"","HMDB0249552","","CNGYZEMWVAWWOB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,375,2,"0.54_949.3076m/z",0.535,949.3076,"",{"$nulls":3},3.2075,"[2M+Na]+",965,null,null,"PD_C",null,"N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide","C22H26FN3O5S",463.1577,null,"","HMDB0060941",29918986,"SOEGVMSNJOCVHT-VEUZHWNKSA-N","Human Metabolome Database"]
[1,375,3,"0.54_949.3076m/z",0.535,949.3076,"",{"$nulls":3},3.2075,"[2M+Na]+",965,null,null,"PD_C",null,"N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide","C22H26FN3O5S",463.1577,null,"","HMDB0251827",53395141,"SOEGVMSNJOCVHT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,413,1,"0.54_952.1506m/z",0.535,952.1506,"",{"$nulls":3},0.1647,"[2M+3H2O+2H]2+",990,null,null,"PD_C",null,"[6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate","C42H34O25",938.1389,null,"152041-23-1","HMDB0040627",131752874,"GAJWEROGFQRXSF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,413,2,"0.54_952.1506m/z",0.535,952.1506,"",{"$nulls":3},1.0442,"[M+K]+",989,null,null,"PD_C",null,"{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(4-phenylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","C31H46N7O17P3S",913.1884,null,"","HMDB0301612",155489291,"NWMFUNHMPFMPTN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,413,3,"0.54_952.1506m/z",0.535,952.1506,"",{"$nulls":3},3.4478,"[M+K]+",989,null,null,"PD_C",null,"(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-[2-({2-[(2E,4Z)-deca-2,4-dienoylsulfanyl]ethyl}carboximidato)ethyl]-2-hydroxy-3,3-dimethylbutanecarboximidate","C31H46N7O17P3S",913.1906,null,"","HMDB0304510","","FASAKYLWSRDQOH-IMVFQKDNSA-J","Human Metabolome Database"]
[1,425,1,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},1.7921,"[M+H-NH3]+",927,null,null,"PD_C",null,"9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid","C36H56O10",648.3873,null,"65608-00-6","HMDB0034642",131751599,"NSIBODJHRJTEFG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,425,2,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},1.7921,"[M+H-NH3]+",927,null,null,"PD_C",null,"6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid","C36H56O10",648.3873,null,"134361-64-1","HMDB0037910",3846150,"AJLARCXOASFHQQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,425,3,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},1.7921,"[M+H-NH3]+",927,null,null,"PD_C",null,"9-formyl-11-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid","C36H56O10",648.3873,null,"","HMDB0041132",131753038,"UMZJDWXXVAQSPZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,425,4,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},1.7921,"[M+H-NH3]+",927,null,null,"PD_C",null,"5,9-dihydroxy-6,6,11,15-tetramethyl-14-(6-methyl-5-oxo-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-6-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-1-carbaldehyde","C36H56O10",648.3873,null,"","HMDB0302777","","SNJPGIYFYBGJLF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,425,5,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},1.7952,"[M+H-NH3]+",927,null,null,"PD_C",0,"(3.beta.,5.Xi.,9.Xi.,18.Xi.)-23,28-Dihydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid","C36H56O10",648.3874,{"$nulls":4},"DYFUVQSGLMQLRX-CGBUBQHTSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,425,74,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},4.2872,"[2M+3H2O+2H]2+",944,null,null,"PD_C",null,"[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-(octanoyloxy)propoxy]phosphonic acid","C31H55O10P",618.3533,null,"","HMDB0266629","","HSUALBZIPGJXMS-APJZEGIJSA-N","Human Metabolome Database"]
[1,425,75,"0.54_632.3675m/z",0.535,632.3675,"",{"$nulls":3},4.2872,"[2M+3H2O+2H]2+",944,null,null,"PD_C",null,"[(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-(octanoyloxy)propoxy]phosphonic acid","C31H55O10P",618.3533,null,"","HMDB0266630","","KVGRWOMNLVQZAZ-APJZEGIJSA-N","Human Metabolome Database"]
[1,498,1,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,1.7547,"[M+CH3OH+H]+",940,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({2-[(15Z)-tetracos-15-enoyloxy]-3-(tetracosanoyloxy)propoxy})phosphinic acid","C55H108NO8P",941.7813,null,"","HMDB0114630",131821737,"NLTQAKAKAHMMJV-XDOYNYLZSA-N","Human Metabolome Database"]
[1,498,2,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,1.7547,"[M+CH3OH+H]+",940,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({3-[(15Z)-tetracos-15-enoyloxy]-2-(tetracosanoyloxy)propoxy})phosphinic acid","C55H108NO8P",941.7813,null,"","HMDB0114658",131821765,"XDCQBNTYFIRRTG-VZCXRCSSSA-N","Human Metabolome Database"]
[1,498,3,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","C63H104O6",956.7833,null,"","HMDB0005466",9545583,"BZPDQOHIKFKCEV-PDSJDQCGSA-N","Human Metabolome Database"]
[1,498,4,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0044437",131755494,"BQPFRDZWJNSTCS-QIDBSMODSA-N","Human Metabolome Database"]
[1,498,5,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0044442",131755499,"GCOQNBYYCRADMG-MQUCBWAXSA-N","Human Metabolome Database"]
[1,498,6,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0044464",131755521,"DFOPDYSQCRFMDS-WFCJAIITSA-N","Human Metabolome Database"]
[1,498,7,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(hexadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0044604",131755655,"UEPGRXMBZHCOGK-NSRUUUQVSA-N","Human Metabolome Database"]
[1,498,8,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0045017",131756028,"ZAABBQKBBZHIKW-HIGBRWCSSA-N","Human Metabolome Database"]
[1,498,9,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0045179",131756184,"KWKOUCDAAANDPY-PRKOOHHZSA-N","Human Metabolome Database"]
[1,498,10,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045200","","VKCTUXDPTHSMPZ-NLYINHNWSA-N","Human Metabolome Database"]
[1,498,11,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045205",131756209,"VDTUMEBCKWSEJW-OFDFIMGJSA-N","Human Metabolome Database"]
[1,498,12,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0045258","","PAKBTZYUUDHYDL-OZZJIWKISA-N","Human Metabolome Database"]
[1,498,13,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045278",131756282,"WDAMDABFGGIOBB-NDXZBYJQSA-N","Human Metabolome Database"]
[1,498,14,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045284",131756288,"RBJAIGDUPAACLQ-QFBUTMHNSA-N","Human Metabolome Database"]
[1,498,15,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045362",131756365,"AKYYZUWPIITYAK-HJJVPOESSA-N","Human Metabolome Database"]
[1,498,16,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045367","","VGDHPALBZNZOAN-JMTVFVGRSA-N","Human Metabolome Database"]
[1,498,17,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0045388",131756390,"FUFCCGBYLOBWHP-GCJOXKIISA-N","Human Metabolome Database"]
[1,498,18,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045413",131756415,"XOMMIQREYDPKRF-FMYHXWRUSA-N","Human Metabolome Database"]
[1,498,19,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045419",131756421,"IUMDGPNWURWSCV-FJBSQTRCSA-N","Human Metabolome Database"]
[1,498,20,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0045433",131756434,"SXAAWCNXDWGCLB-WVVQKHDVSA-N","Human Metabolome Database"]
[1,498,21,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-(octadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0045439",131756440,"QWLKJDKJCFMSGB-OZQFVIIKSA-N","Human Metabolome Database"]
[1,498,22,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0045917",131756883,"FKRMVRADOUUIPO-BEJNYGOSSA-N","Human Metabolome Database"]
[1,498,23,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0045993",131756955,"NPDFCHHIYFJVGQ-AVKTVSHKSA-N","Human Metabolome Database"]
[1,498,24,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046069",131757031,"DIKFYIAWOURXLG-GORHZOPMSA-N","Human Metabolome Database"]
[1,498,25,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0046099",131757055,"XIQRFKNFMFEAKD-DTNNTXARSA-N","Human Metabolome Database"]
[1,498,26,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046119",131757070,"JRUAJAMOWZTEMR-NQCJURAZSA-N","Human Metabolome Database"]
[1,498,27,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046124",131757073,"VOIUMMLAPMMRMR-FONKPBJWSA-N","Human Metabolome Database"]
[1,498,28,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(icosanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046149",131757098,"NTQFVICUXZMCHT-XSODUGAPSA-N","Human Metabolome Database"]
[1,498,29,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(icosanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046168",131757116,"KBDPPMIATBCOMG-IRNKZLHESA-N","Human Metabolome Database"]
[1,498,30,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(icosanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046174",131757122,"HBEVIJGDUHOPDQ-IKOSZMCSSA-N","Human Metabolome Database"]
[1,498,31,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0046199",131757147,"PUGGWLRJISRKED-HXJIIFRWSA-N","Human Metabolome Database"]
[1,498,32,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0046217",131757165,"JASRGXRLHMKFMV-FRAUDBJISA-N","Human Metabolome Database"]
[1,498,33,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0046224",131757172,"IILFLPTWCQUCBF-JXJKYVJMSA-N","Human Metabolome Database"]
[1,498,34,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl docosanoate","C63H104O6",956.7833,null,"","HMDB0046877",131757733,"GWECERDTBORDQQ-JMLGMZHJSA-N","Human Metabolome Database"]
[1,498,35,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl docosanoate","C63H104O6",956.7833,null,"","HMDB0046925",56940421,"FGBZKVMJCSLMNT-YGYUTAOWSA-N","Human Metabolome Database"]
[1,498,36,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0048873",131759685,"RECDMXVWMLBZBY-GFAYSUQHSA-N","Human Metabolome Database"]
[1,498,37,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0048888",131759700,"BTOBAOSWLQZTFQ-GVPZLZGYSA-N","Human Metabolome Database"]
[1,498,38,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0049041",131759853,"FXJCGDYWDDAGPZ-VYERSXOXSA-N","Human Metabolome Database"]
[1,498,39,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049337",131760134,"JQVMDWCSJIMBFA-WQDRWNKCSA-N","Human Metabolome Database"]
[1,498,40,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049342",131760139,"IGHPWMZALJOYAV-JFJJIJHHSA-N","Human Metabolome Database"]
[1,498,41,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0049448",131760245,"OQVOEILLAWEJJU-WBBOMUOZSA-N","Human Metabolome Database"]
[1,498,42,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049463","","QREKKIRJSWBZTL-UGXPLPJOSA-N","Human Metabolome Database"]
[1,498,43,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049468",131760265,"NYIPWEDEDCENLJ-PMZJQWIUSA-N","Human Metabolome Database"]
[1,498,44,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0049483",131760280,"RXMYNXNZICUHSI-WTXFIHGPSA-N","Human Metabolome Database"]
[1,498,45,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0049523",131760320,"IIUYJEVBYIQITA-NNUSJQSTSA-N","Human Metabolome Database"]
[1,498,46,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0049529",131760326,"UWOXYLRRGFBQMC-GBPORJMJSA-N","Human Metabolome Database"]
[1,498,47,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049537",131760334,"BJLRZHNJFQMOIR-NMCZSGHLSA-N","Human Metabolome Database"]
[1,498,48,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049543",131760340,"FHRLUJKJKYLPIE-QPYSUSQJSA-N","Human Metabolome Database"]
[1,498,49,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0049609",131760406,"TWDVZQIJTRNOQN-YIHJFQOPSA-N","Human Metabolome Database"]
[1,498,50,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049642",131760439,"GYCKKRXENHOTFF-GKTAFWSMSA-N","Human Metabolome Database"]
[1,498,51,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049648",131760445,"RDYPQHGKLGNVNR-ZXYKEFTISA-N","Human Metabolome Database"]
[1,498,52,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0049668",131760465,"HIGNKIDTFFNZDL-FSYKTYDQSA-N","Human Metabolome Database"]
[1,498,53,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049953",131760715,"VACJTARUJZHQTP-BYMLDMINSA-N","Human Metabolome Database"]
[1,498,54,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0049958",131760720,"YCULQDJFVHNAEQ-HFOOQYDRSA-N","Human Metabolome Database"]
[1,498,55,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0050059",131760815,"YUCHRXJXJUSLFQ-WSUSZCAPSA-N","Human Metabolome Database"]
[1,498,56,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050073",131760829,"NTCOYOBXIUTQIE-SOYBSQKLSA-N","Human Metabolome Database"]
[1,498,57,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050078",131760834,"DRJWUSGKQPKDTB-YSOXUHDNSA-N","Human Metabolome Database"]
[1,498,58,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050092",131760847,"YMGSOCWJHLMLQM-LVOQDINESA-N","Human Metabolome Database"]
[1,498,59,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050130",131760885,"VBYQUDJISXINCX-WLNLCUPVSA-N","Human Metabolome Database"]
[1,498,60,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050136",131760891,"TUYQXUBNEYRCJG-NBGRMRSSSA-N","Human Metabolome Database"]
[1,498,61,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050143",131760898,"DSDYHEOLLZDDPO-POHPUDNUSA-N","Human Metabolome Database"]
[1,498,62,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050149",131760904,"XGMRMYUHVURNEO-PIUMPBKRSA-N","Human Metabolome Database"]
[1,498,63,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050212",131760965,"GZUMPLARGPROGA-NDWYHOTDSA-N","Human Metabolome Database"]
[1,498,64,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050243",131760996,"MIAFRKAYTHDWRE-YEZAASSASA-N","Human Metabolome Database"]
[1,498,65,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050249","","URZQPRIHMQKXHC-ORHQHCBZSA-N","Human Metabolome Database"]
[1,498,66,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0050268",131761020,"WWNWPBUPVCWJHV-JUTILSHASA-N","Human Metabolome Database"]
[1,498,67,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050543",131761285,"HTHXCXIQIAMNEI-LVHJIHQDSA-N","Human Metabolome Database"]
[1,498,68,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0050602",131761343,"HATPVFYQRUFDTP-BMDPEGLOSA-N","Human Metabolome Database"]
[1,498,69,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050615",131761354,"CQPAGPNRJFQHMN-BUECDCDPSA-N","Human Metabolome Database"]
[1,498,70,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050620",131761359,"AILHDVOWAUJGKA-NBWVZTQDSA-N","Human Metabolome Database"]
[1,498,71,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050657",131761396,"UJRJCLHLHPOJDC-WEGOEWABSA-N","Human Metabolome Database"]
[1,498,72,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050675",131761413,"FBEGIWCDARDTAH-ILJINXJFSA-N","Human Metabolome Database"]
[1,498,73,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050712",131761450,"XFAWUHKFJSCOCU-DDBPSGOTSA-N","Human Metabolome Database"]
[1,498,74,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050723",131761461,"IRUNKUKWFHXBGR-FVIDQVPASA-N","Human Metabolome Database"]
[1,498,75,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050730",131761468,"QMLRKHJLBXYXOH-WPEGUECLSA-N","Human Metabolome Database"]
[1,498,76,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050748",131761484,"GTMNASXROGIQBF-FPNCHREUSA-N","Human Metabolome Database"]
[1,498,77,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050753",131761488,"BBYYUOFBHJZJDM-RHSNWCIXSA-N","Human Metabolome Database"]
[1,498,78,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050766",131761499,"WTGRDQWTZSUSQB-VCYGCSIGSA-N","Human Metabolome Database"]
[1,498,79,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050783",131761514,"NLHGMVZOEGWXJR-QQYYTMJFSA-N","Human Metabolome Database"]
[1,498,80,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C63H104O6",956.7833,null,"","HMDB0050789",131761520,"WBENLJREAPLIFI-GMYGOQFMSA-N","Human Metabolome Database"]
[1,498,81,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050795",131761526,"FJSDZEUICFMRSA-UGHYGFAQSA-N","Human Metabolome Database"]
[1,498,82,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050801",131761532,"RRXDJYNFSRXVNG-YKIDQVNOSA-N","Human Metabolome Database"]
[1,498,83,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050818",131761549,"DYELJOCDTBVSIU-KZRKMPSUSA-N","Human Metabolome Database"]
[1,498,84,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0050825",131761556,"DPAGBXUISVSPAM-NGIUEERLSA-N","Human Metabolome Database"]
[1,498,85,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0050836",131761567,"JVXVUTIOKONCJQ-DZGXTAJQSA-N","Human Metabolome Database"]
[1,498,86,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-(octadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H104O6",956.7833,null,"","HMDB0050939",131761670,"IALRONIRWRXXFJ-LLIZJPEJSA-N","Human Metabolome Database"]
[1,498,87,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0051041",131761772,"SPIHSNCGRXGHRO-SMSDKZIZSA-N","Human Metabolome Database"]
[1,498,88,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0051046",131761777,"UYCTVQQBNMEKIQ-NFXPMROUSA-N","Human Metabolome Database"]
[1,498,89,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H104O6",956.7833,null,"","HMDB0051059",131761790,"PFLHGEYNZZRPBP-PPOZKYPFSA-N","Human Metabolome Database"]
[1,498,90,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H104O6",956.7833,null,"","HMDB0051064",131761795,"SSPNCRHVPPGOSG-LLXLJNMZSA-N","Human Metabolome Database"]
[1,498,91,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C63H104O6",956.7833,null,"","HMDB0051081",131761812,"BINYJEJVCIPSFI-ZEIIWBPJSA-N","Human Metabolome Database"]
[1,498,92,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"1,3-bis[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C63H104O6",956.7833,null,"","HMDB0051085",131761816,"XWDKUUOKCJGHBE-RTQNNJNFSA-N","Human Metabolome Database"]
[1,498,93,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C63H104O6",956.7833,null,"","HMDB0051091",131761822,"PEIWINCKWDTWRA-UPFOJVNOSA-N","Human Metabolome Database"]
[1,498,94,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H104O6",956.7833,null,"","HMDB0051148",131761879,"KIJAVMZBMCLIEW-OGMVDTFRSA-N","Human Metabolome Database"]
[1,498,95,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","C63H104O6",956.7833,null,"","HMDB0051182",131761913,"AWUSALQTKNQHQD-NULDZOPGSA-N","Human Metabolome Database"]
[1,498,96,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C63H104O6",956.7833,null,"","HMDB0051188",131761919,"XPPOOLOXNKODLX-CRPDYVFHSA-N","Human Metabolome Database"]
[1,498,97,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C63H104O6",956.7833,null,"","HMDB0051193",131761924,"NTEFIKMFLCQZKQ-UYQFGAEOSA-N","Human Metabolome Database"]
[1,498,98,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-2,3-bis[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C63H104O6",956.7833,null,"","HMDB0051199",131761930,"XJKUBRHQRPUPNX-CSVKIEHWSA-N","Human Metabolome Database"]
[1,498,99,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","C63H104O6",956.7833,null,"","HMDB0051216",131761947,"HBMNWHFLFHOFFZ-TYZDMGBMSA-N","Human Metabolome Database"]
[1,498,100,"0.54_974.8131m/z",0.535,974.8131,"",null,"✓",null,4.1677,"[M+NH4]+",918,null,null,"PD_C",null,"(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate","C63H104O6",956.7833,null,"","HMDB0051241",131761972,"QARMSZHUPFDIOQ-YZFJRGECSA-N","Human Metabolome Database"]
[1,688,1,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,1.6623,"[2M+H]+",963,null,null,"PD_C",null,"N-{1-[2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl}-N-phenylpropanamide","C21H32N6O3",416.2536,null,"71195-58-9","HMDB0014940",51263,"IDBPHNDTYPBSNI-UHFFFAOYSA-N","Human Metabolome Database"]
[1,688,2,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,1.6623,"[2M+H]+",963,null,null,"PD_C",null,"N-{5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide","C21H32N6O3",416.2536,null,"","HMDB0251713",14632458,"KAGLWQUWUNBAOO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,688,3,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,1.6647,"[2M+H]+",963,null,null,"PD_C",71195589,"Alfentanyl","C21H32N6O3",416.2536,null,71195589,null,null,"IDBPHNDTYPBSNI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,688,49,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,1.1055,"[M+H-NH3]+",900,null,null,"PD_C",null,"{2,3-bis[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid","C50H76NO8P",849.5309,null,"","HMDB0113698",131820810,"FTYLQNVBUADHPM-YVRWGPLWSA-N","Human Metabolome Database"]
[1,688,54,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,2.3872,"[M+Na]+",988,null,null,"PD_C",null,"[(2R)-2,3-bis(hexadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C41H79O13P",810.5258,null,"","HMDB0009778","","IBUKXRINTKQBRQ-NBURIUCMSA-N","Human Metabolome Database"]
[1,688,55,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,2.3884,"[M+Na]+",988,null,null,"PD_C",62742567,"1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol)","C41H79O13P",810.5258,null,62742567,null,null,"IBUKXRINTKQBRQ-KCKFLZCVSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,688,75,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.817,"[2M+H]+",959,null,null,"PD_C",null,"N-(4-{4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide","C21H37FN2O3S",416.2509,null,"","HMDB0259115",9823219,"RPQUKWBLAHJOPX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,688,76,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,2.6832,"[M+NH4]+",986,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-(hexadec-1-en-1-yloxy)-3-(phosphonooxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C42H74NO10PS",815.4771,null,"","HMDB0266725","","PCFINACDAGLDLI-AIGHYODYSA-N","Human Metabolome Database"]
[1,688,77,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,2.6832,"[M+NH4]+",986,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-2-(hexadec-1-en-1-yloxy)-3-(phosphonooxy)propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C42H74NO10PS",815.4771,null,"","HMDB0266726","","BWICTMLYEKJTBR-AIGHYODYSA-N","Human Metabolome Database"]
[1,688,78,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0261470","","FOUCYNXHYDAOAG-JNQBLSJDSA-N","Human Metabolome Database"]
[1,688,79,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0261471","","VQLJLVFGWKNODQ-POLYGLFKSA-N","Human Metabolome Database"]
[1,688,80,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0261486","","DBODSXXLOCOWML-DUVSRBAZSA-N","Human Metabolome Database"]
[1,688,81,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0261487","","VNMRGUNQTYDTHV-QQPKNCMTSA-N","Human Metabolome Database"]
[1,688,82,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262162","","NSQWRYDNOSHKRH-NSXILKKBSA-N","Human Metabolome Database"]
[1,688,83,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262163","","BWYXHJXKLCTJAQ-NSXILKKBSA-N","Human Metabolome Database"]
[1,688,84,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262266","","KOZRJIIXOVEZGP-BPANZVSISA-N","Human Metabolome Database"]
[1,688,85,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262267","","FFHLCEXZFVANEI-BPANZVSISA-N","Human Metabolome Database"]
[1,688,86,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262374","","RNQRUZCCSSAGNQ-HPSZAWPKSA-N","Human Metabolome Database"]
[1,688,87,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262375","","HTGWDIQIRIYREI-QVWKKVFGSA-N","Human Metabolome Database"]
[1,688,88,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262410","","NJZRYOBIRVEFSY-GPFAAQCJSA-N","Human Metabolome Database"]
[1,688,89,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262411","","JGDCHZREOIEAFG-QHIQJDMTSA-N","Human Metabolome Database"]
[1,688,90,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262412","","RQZLQUBNJNSWSP-FHDXWMMISA-N","Human Metabolome Database"]
[1,688,91,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262413","","NDRMQYBBGWSIJY-WGBDOGJVSA-N","Human Metabolome Database"]
[1,688,92,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262478","","ZVNPJUGNYYQZDV-PCCITNHQSA-N","Human Metabolome Database"]
[1,688,93,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262479","","XGXXXQHUJHVWCX-QYIRPTSXSA-N","Human Metabolome Database"]
[1,688,94,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"","C45H74NO10P",819.505,null,"","HMDB0262514","","PBRLCOKFTSXIOL-BDMRSWTLSA-N","Human Metabolome Database"]
[1,688,95,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"","C45H74NO10P",819.505,null,"","HMDB0262515","","UOTTUFXKHHHUKZ-MSYCRVCWSA-N","Human Metabolome Database"]
[1,688,96,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262516","","PAEBXHOKQOFHGS-BDKNFPDPSA-N","Human Metabolome Database"]
[1,688,97,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262517","","ZFAMFEPCQLRFQO-GMGKXFEZSA-N","Human Metabolome Database"]
[1,688,98,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262588","","RNAIYXHZWUUKQD-FDPDHIBESA-N","Human Metabolome Database"]
[1,688,99,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0262589","","LBQBQWMLEOHWQF-FDPDHIBESA-N","Human Metabolome Database"]
[1,688,100,"0.54_833.5131m/z",0.535,833.5131,"",null,"✓",null,4.2597,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-2-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C45H74NO10P",819.505,null,"","HMDB0284696","","BOJKTTBKZSXBMO-BEPGLQHFSA-N","Human Metabolome Database"]
[1,845,1,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-(icosanoyloxy)-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H112O5",948.851,null,"","HMDB0046230",131757178,"HLBJXGSSXOWJNK-XQIDWFEWSA-N","Human Metabolome Database"]
[1,845,2,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H112O5",948.851,null,"","HMDB0046255",131757203,"DPGIVBQTWYXEKO-FRQRDVANSA-N","Human Metabolome Database"]
[1,845,3,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H112O5",948.851,null,"","HMDB0050736",131761474,"CJXBOQIATYJBPZ-OJHQASDZSA-N","Human Metabolome Database"]
[1,845,4,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H112O5",948.851,null,"","HMDB0050831",131761562,"IHAZFQHVOPNHHB-UUKAKDEYSA-N","Human Metabolome Database"]
[1,845,5,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H112O5",948.851,null,"","HMDB0050862",131761593,"WDXAQMAKFLAOHN-FOHRYCQXSA-N","Human Metabolome Database"]
[1,845,6,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H112O5",948.851,null,"","HMDB0050867",131761598,"OHDFRISQFVTZCL-ZVAJQFFRSA-N","Human Metabolome Database"]
[1,845,7,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propyl (13Z)-docos-13-enoate","C63H112O5",948.851,null,"","HMDB0051866",131762558,"DUYBKOXPEWXVRC-VEDBHAGFSA-N","Human Metabolome Database"]
[1,845,8,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(octadecyloxy)propyl (13Z)-docos-13-enoate","C63H112O5",948.851,null,"","HMDB0051914",131762606,"IEOSRVGEECHXBY-YQRHRKITSA-N","Human Metabolome Database"]
[1,845,9,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H112O5",948.851,null,"","HMDB0053549",131764192,"JFCUMDGUAUVTSM-WPIOGYDOSA-N","Human Metabolome Database"]
[1,845,10,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H112O5",948.851,null,"","HMDB0053645",131764285,"RKZJFNKVHZZJGE-QHPKUKEUSA-N","Human Metabolome Database"]
[1,845,11,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate","C63H112O5",948.851,null,"","HMDB0054242",131764842,"FWZUXHAVUFTVEK-VRJAMGGUSA-N","Human Metabolome Database"]
[1,845,12,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C63H112O5",948.851,null,"","HMDB0054332",131764929,"OIZPCGDUHJZSMK-HAHZAOLMSA-N","Human Metabolome Database"]
[1,845,13,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C63H112O5",948.851,null,"","HMDB0054540",131765122,"REAXNFSVDUNGRG-RWRZBTBCSA-N","Human Metabolome Database"]
[1,845,14,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C63H112O5",948.851,null,"","HMDB0054600",131765175,"KUKXRUGYPUGLNB-IVFZQLKYSA-N","Human Metabolome Database"]
[1,845,15,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C63H112O5",948.851,null,"","HMDB0054636",131765208,"JWOUNOKQOBGPPN-ISQSGKIASA-N","Human Metabolome Database"]
[1,845,16,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H112O5",948.851,null,"","HMDB0054801",131765362,"XWSIPXKDOXVBDJ-RYFLYLGESA-N","Human Metabolome Database"]
[1,845,17,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C63H112O5",948.851,null,"","HMDB0055004",131765548,"PUZHVGYKYYGDMS-JMRFTNCESA-N","Human Metabolome Database"]
[1,845,18,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(octadecyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate","C63H112O5",948.851,null,"","HMDB0055640",131766160,"SQBQHLQBUHBYQJ-ISQSGKIASA-N","Human Metabolome Database"]
[1,845,19,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(octadecyloxy)propan-2-yl (13Z)-docos-13-enoate","C63H112O5",948.851,null,"","HMDB0055740",131766256,"FZXHRPROYXAPTJ-YQRHRKITSA-N","Human Metabolome Database"]
[1,845,20,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-[(11Z)-icos-11-enoyloxy]-3-(octadecyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C63H112O5",948.851,null,"","HMDB0055839",131766343,"GDUXUDRMHCHQQG-BALULRCSSA-N","Human Metabolome Database"]
[1,845,21,"0.54_932.8320m/z",0.535,932.832,"",null,"✓",null,0.2933,"[M+H-NH3]+",920,null,null,"PD_C",null,"(2R)-2-(icosanoyloxy)-3-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H112O5",948.851,null,"","HMDB0055902","","PEARNUYKYUAPTL-HADYNFRGSA-N","Human Metabolome Database"]
[1,860,2,"0.54_856.1761m/z",0.535,856.1761,"",null,"✓",null,1.4518,"[M+CH3OH+H]+",989,null,null,"PD_C",null,"{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","C24H40N7O17P3S",823.1414,null,"317-66-8","HMDB0001275",92753,"QAQREVBBADEHPA-IEXPHMLFSA-N","Human Metabolome Database"]
[1,1095,1,"0.54_531.0133m/z",0.535,531.0133,"",null,"✓",null,2.1074,"[M+CH3OH+H]+",983,null,null,"PD_C",null,"3-[2-(2,4-dinitrophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid","C16H10N4O11S2",497.9788,null,"","HMDB0256394",79466,"AYCFJUKXFTYTGH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1148,1,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl 10-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0292767","","ADBXJFOLSVJHCX-OHLWNWCBSA-N","Human Metabolome Database"]
[1,1148,2,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl 10-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0292768","","PEWMQNSJYIBFTK-YOWFJJRDSA-N","Human Metabolome Database"]
[1,1148,3,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"[(1R,9R,15Z,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl 10-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0292777","","IJCIAXBMCOCLRC-BESPFHPVSA-N","Human Metabolome Database"]
[1,1148,4,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 10-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0292778","","YNSMGQZNXKWQEE-VIHGBLTCSA-N","Human Metabolome Database"]
[1,1148,5,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl 11-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0293391","","SXBAJKLHXKXWOR-BFOHHOKGSA-N","Human Metabolome Database"]
[1,1148,6,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl 11-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0293392","","FMPNTRPZUAMIMY-QFFNKBKNSA-N","Human Metabolome Database"]
[1,1148,7,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"[(1R,9R,15Z,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl 11-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0293401","","URVRLCRGHJSKBG-ZPDAUKDSSA-N","Human Metabolome Database"]
[1,1148,8,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,0.2274,"[M-e]+",999,null,null,"PD_C",null,"(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 11-methyldodecanoate","C45H77N3O19P2",1025.4627,null,"","HMDB0293402","","IGGLMOLHLSMWJK-HZIFVEHSSA-N","Human Metabolome Database"]
[1,1148,9,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,2.2156,"[2M+H]+",908,null,null,"PD_C",null,"2-(6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-methyl-2-phenylacetamide","C29H31F3N2O3",512.2287,null,"","HMDB0248172",11627655,"DKMACHNQISHMDN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1148,10,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,1.3619,"[M+Na]+",999,null,null,"PD_C",null,"{[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,20,22,23,24-heptahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,13-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosan-21-yl]oxy}phosphonic acid","C45H80O20P2",1002.4718,null,"","HMDB0278547","","MWCIYAUOGAVKMG-VDRVWJHHSA-N","Human Metabolome Database"]
[1,1148,11,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,1.3619,"[M+Na]+",999,null,null,"PD_C",null,"{[(1S,6R,16S,17S,19R,20S,21R,22R,23R,24S,25R)-6-[(9Z)-hexadec-9-enoyloxy]-3,17,19,21,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,14-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosan-22-yl]oxy}phosphonic acid","C45H80O20P2",1002.4718,null,"","HMDB0278548","","NXDPBVZACZUTDO-GAAXSQHASA-N","Human Metabolome Database"]
[1,1148,12,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,1.3619,"[M+Na]+",999,null,null,"PD_C",null,"{[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-6-{[(9Z)-hexadec-9-enoyloxy]methyl}-3,16,18,21,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8-dioxo-2,4,7,19-tetraoxa-3lambda5-phosphabicyclo[13.7.3]pentacos-12-en-22-yl]oxy}phosphonic acid","C45H80O20P2",1002.4718,null,"","HMDB0278557","","AYZMMAOBFBQLEP-LFEFPKOQSA-N","Human Metabolome Database"]
[1,1148,13,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,1.3619,"[M+Na]+",999,null,null,"PD_C",null,"{[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-6-[(9Z)-hexadec-9-enoyloxy]-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxy}phosphonic acid","C45H80O20P2",1002.4718,null,"","HMDB0278558","","FIYKBFBZZVWRFA-LFEFPKOQSA-N","Human Metabolome Database"]
[1,1148,14,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,3.7898,"[2M+3H2O+2H]2+",999,null,null,"PD_C",null,"[(1R,9R,18S,19S,21R,22S,23S,24S,26R)-26-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,19,21,23,24-hexahydroxy-22-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11,16-tetraoxo-3,5,7,10,25-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[16.6.2]hexacosan-9-yl]methyl 10-methylundecanoate","C44H75N3O19P2",1011.447,null,"","HMDB0293287","","XHAKDAVOXIGQBZ-QORADWICSA-N","Human Metabolome Database"]
[1,1148,15,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,3.7898,"[2M+3H2O+2H]2+",999,null,null,"PD_C",null,"(1R,9R,19S,20S,22R,23S,24S,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12,17-tetraoxo-3,5,7,11,26-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[17.6.2]heptacosan-9-yl 10-methylundecanoate","C44H75N3O19P2",1011.447,null,"","HMDB0293288","","RCOFOXODYVYEJA-ZKRGPYOPSA-N","Human Metabolome Database"]
[1,1148,16,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,3.7898,"[2M+3H2O+2H]2+",999,null,null,"PD_C",null,"[(1R,9R,15Z,18S,19S,23R,24R,25S,27R)-27-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,19,21,24,25-hexahydroxy-23-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,11-trioxo-3,5,7,10,22,26-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[16.7.2]heptacos-15-en-9-yl]methyl 10-methylundecanoate","C44H75N3O19P2",1011.447,null,"","HMDB0293297","","XKPHOMUUTSHKHJ-KVYVISEHSA-N","Human Metabolome Database"]
[1,1148,17,"0.54_1025.4624m/z",0.535,1025.4624,"",null,"✓",null,3.7898,"[2M+3H2O+2H]2+",999,null,null,"PD_C",null,"(1R,9R,16Z,19S,20S,24R,25R,26S,28R)-28-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,20,22,25,26-hexahydroxy-24-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,23,27-hexaoxa-4lambda5,6lambda5-diphosphabicyclo[17.7.2]octacos-16-en-9-yl 10-methylundecanoate","C44H75N3O19P2",1011.447,null,"","HMDB0293298","","UPRAVGRBBYDNHQ-PDXAUEAASA-N","Human Metabolome Database"]
[1,1177,1,"0.54_463.0255m/z",0.535,463.0255,"",null,"✓",null,1.6653,"[M+2Na-H]+",999,null,null,"PD_C",null,"2-{[5,8-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3-hydroxybutanedioic acid","C19H14O11",418.0536,null,"194664-54-5","HMDB0034590",10070618,"DGJSSBCAHRQASY-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1382,1,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8475,"[2M+Na]+",965,null,null,"PD_C",132850409,"Docosahexaenoylglycine","C24H35NO3",385.2617,null,132850409,null,null,"BEYWKSIFICEQGH-KUBAVDMBSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,1382,14,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8475,"[2M+Na]+",965,null,null,"PD_C",null,"2-(docosa-4,7,10,13,16,19-hexaenamido)acetic acid","C24H35NO3",385.2617,null,"","HMDB0242014","","BEYWKSIFICEQGH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1382,15,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8475,"[2M+Na]+",965,null,null,"PD_C",null,"5-(diethylamino)-2-methylpent-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate","C24H35NO3",385.2617,null,"","HMDB0258802","","DMEPDNFRHUGNPT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1382,17,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261552","","HLGYCMQKCNRGCM-ZDOFGMEHSA-N","Human Metabolome Database"]
[1,1382,18,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261553","","HBEQCSFUQFVDGB-ZDOFGMEHSA-N","Human Metabolome Database"]
[1,1382,19,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261554","","YMPVCWQOODJWCV-ANMWKESQSA-N","Human Metabolome Database"]
[1,1382,20,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261555","","DEGHDRHRULCZMR-JPMCHQRKSA-N","Human Metabolome Database"]
[1,1382,21,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261566","","RZTVQUNSKWGMNZ-WYRGKRFSSA-N","Human Metabolome Database"]
[1,1382,22,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261567","","JHISHGVYAQFLCM-IJEWPGFTSA-N","Human Metabolome Database"]
[1,1382,23,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"","C43H70NO9P",775.4788,null,"","HMDB0261568","","FNUMIETWTDDKIW-IIXALFSRSA-N","Human Metabolome Database"]
[1,1382,24,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"","C43H70NO9P",775.4788,null,"","HMDB0261569","","LJPKVFMUYUZRFM-VGTUBBQFSA-N","Human Metabolome Database"]
[1,1382,25,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261570","","XQDDDXJSWZTAJJ-QSNPYTLFSA-N","Human Metabolome Database"]
[1,1382,26,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261571","","QUKGRCUMCWICKL-PXVRVDBXSA-N","Human Metabolome Database"]
[1,1382,27,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261572","","VDIKBZDWGZWMKK-HQNZRZKOSA-N","Human Metabolome Database"]
[1,1382,28,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261573","","XXMIFDWXGVGNCP-HQNZRZKOSA-N","Human Metabolome Database"]
[1,1382,29,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261656","","OMCFVOYJLRQQPG-OWEKAFQGSA-N","Human Metabolome Database"]
[1,1382,30,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261657","","HSTYVVUJBQKZCM-OWEKAFQGSA-N","Human Metabolome Database"]
[1,1382,31,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261658","","UBYYPYPAPDCMMS-OUWBWXIOSA-N","Human Metabolome Database"]
[1,1382,32,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261659","","CQYXHNLXWWYFLD-DCLWDSCDSA-N","Human Metabolome Database"]
[1,1382,33,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261670","","HXSBTQBSCQALRF-TVMASTGYSA-N","Human Metabolome Database"]
[1,1382,34,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261671","","KNMFHGFBWADSEO-KZQCUPHUSA-N","Human Metabolome Database"]
[1,1382,35,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"","C43H70NO9P",775.4788,null,"","HMDB0261672","","LMDJWZIDSYJPTM-SFLXASDFSA-N","Human Metabolome Database"]
[1,1382,36,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy}-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261673","","NCFLJKCSPQLDHP-NFNVDGKFSA-N","Human Metabolome Database"]
[1,1382,37,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261674","","XAQIBRKVZLFNHI-OBESSZAHSA-N","Human Metabolome Database"]
[1,1382,38,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261675","","PITLDPFKXZVMLR-HCAIEYIFSA-N","Human Metabolome Database"]
[1,1382,39,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261676","","VRCLYPJMBDDVCD-UDGIKBPXSA-N","Human Metabolome Database"]
[1,1382,40,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"","C43H70NO9P",775.4788,null,"","HMDB0261677","","CFKCPOMLYQBSCY-UDGIKBPXSA-N","Human Metabolome Database"]
[1,1382,41,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261710","","YVXDDCUGDJOWCN-PPFAVXGHSA-N","Human Metabolome Database"]
[1,1382,42,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261711","","BDHQAZQXUZAFDE-XTMZMZEFSA-N","Human Metabolome Database"]
[1,1382,43,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261712","","RVERRSLWTNDSSK-OGUHUTADSA-N","Human Metabolome Database"]
[1,1382,44,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261713","","RQVLTIKTROCPKQ-OGUHUTADSA-N","Human Metabolome Database"]
[1,1382,45,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261714","","PIRJGXRPONCQBJ-CEKXHFNJSA-N","Human Metabolome Database"]
[1,1382,46,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261715","","VRKMQOXHLVHMET-CEKXHFNJSA-N","Human Metabolome Database"]
[1,1382,47,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-2-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261716","","SCVUEFYZLRQBIO-SWIJLMTISA-N","Human Metabolome Database"]
[1,1382,48,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261717","","SQUARUVRMSWSQD-SWIJLMTISA-N","Human Metabolome Database"]
[1,1382,49,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261718","","VSLBEKDKJDIEHM-CLOCJVMXSA-N","Human Metabolome Database"]
[1,1382,50,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261719","","WENAIJCWGASIPI-OHKFHGAPSA-N","Human Metabolome Database"]
[1,1382,51,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261720","","GKEDBSLJDPYBDN-ZJDUXFRESA-N","Human Metabolome Database"]
[1,1382,52,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261721","","HBBILYYIDOSXBP-UBBWXURBSA-N","Human Metabolome Database"]
[1,1382,53,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261722","","RZNYGNJWPZTRKC-QBYVVZSCSA-N","Human Metabolome Database"]
[1,1382,54,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261723","","SZUOJMKWSKUCPY-OYPRWCIYSA-N","Human Metabolome Database"]
[1,1382,55,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261724","","WXPXXIPHIZKBBV-YLPYGZAQSA-N","Human Metabolome Database"]
[1,1382,56,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261725","","BTWDHXLVIXRICD-DHVZRVBCSA-N","Human Metabolome Database"]
[1,1382,57,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261726","","JNCMGTUFLHPCQE-IJNPRXAMSA-N","Human Metabolome Database"]
[1,1382,58,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261727","","ZDGKNAITRCJVKK-WEGPOBRVSA-N","Human Metabolome Database"]
[1,1382,59,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261728","","KETOMIFOKRGDQW-QSASZUPLSA-N","Human Metabolome Database"]
[1,1382,60,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261729","","WASMTQJZLLIIKM-BOHBOERPSA-N","Human Metabolome Database"]
[1,1382,61,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261730","","XPHHFBLBIYIJKM-FLKSSEJVSA-N","Human Metabolome Database"]
[1,1382,62,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261731","","NYICLLDZVOWJRP-LVPSYVOHSA-N","Human Metabolome Database"]
[1,1382,63,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261732","","HXDVNCRRVHICSV-FFENDVJJSA-N","Human Metabolome Database"]
[1,1382,64,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261733","","XFNVGZSPHACRAK-GWOYSJEKSA-N","Human Metabolome Database"]
[1,1382,65,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261734","","ROMLPTYEUIOLEJ-LSPQDJOESA-N","Human Metabolome Database"]
[1,1382,66,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261735","","RVIGHHUXHGTPQM-BUXFITPISA-N","Human Metabolome Database"]
[1,1382,67,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261736","","RHDQANRFVUOUCM-SYVOWHOGSA-N","Human Metabolome Database"]
[1,1382,68,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0261737","","YMQAXFAFQKJADC-SYVOWHOGSA-N","Human Metabolome Database"]
[1,1382,69,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262596","","RTTUONIHJRNQNB-DADJNAIHSA-N","Human Metabolome Database"]
[1,1382,70,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262597","","LCCZFOYFIHQMSA-DADJNAIHSA-N","Human Metabolome Database"]
[1,1382,71,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262598","","IVBMMBFWSFYADJ-DCLWDSCDSA-N","Human Metabolome Database"]
[1,1382,72,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262599","","DYLUKOYHDMAATG-AOHVVKIJSA-N","Human Metabolome Database"]
[1,1382,73,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262634","","ZSNDRUGAFIUHOE-XNELGNBJSA-N","Human Metabolome Database"]
[1,1382,74,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262635","","BCQOGJDDKXLHRX-XNELGNBJSA-N","Human Metabolome Database"]
[1,1382,75,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262636","","ALBWJZCCVRAMTF-TYVBBBPDSA-N","Human Metabolome Database"]
[1,1382,76,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},0.8008,"[M+NH4]+",900,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C43H70NO9P",775.4788,null,"","HMDB0262637","","SIBPDXMBCLVEQE-LQBRMMBHSA-N","Human Metabolome Database"]
[1,1382,93,"0.54_793.5132m/z",0.535,793.5132,"",{"$nulls":3},4.4984,"[2M+H]+",970,null,null,"PD_C",75874327,"16,16-Dimethyl-6-ketoprostaglandin E1","C22H36O6",396.2512,null,75874327,null,null,"BWEWJWWBXZXMHO-XDCFTEKWSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,1706,1,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl tetracosanoate","C58H112O6",904.8459,null,"","HMDB0043023",131754157,"LOOMAZQCFHMXCB-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,2,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0043051","","IHVMEUPYAASZLL-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,3,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl icosanoate","C58H112O6",904.8459,null,"","HMDB0043079",131754208,"DUAOGLQEBJPDLW-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,4,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-(octadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl docosanoate","C58H112O6",904.8459,null,"","HMDB0043107",131754235,"PQHULCDIRPPVBV-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,5,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl tetracosanoate","C58H112O6",904.8459,null,"","HMDB0043135",131754263,"XBHSYSFPSBEILB-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,6,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(hexadecanoyloxy)-2-(pentadecanoyloxy)propyl tetracosanoate","C58H112O6",904.8459,null,"","HMDB0043861",131754974,"YXDKOOSZYHYDRY-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,7,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0044697",131755742,"LCYFIAYXCFIVIW-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,8,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"3-(icosanoyloxy)-2-(pentadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0045503",131756504,"QSIOCERNCBRQDE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1706,9,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0062815",131770491,"DIWKCCICCVLFNC-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,10,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-[(17-methyloctadecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl docosanoate","C58H112O6",904.8459,null,"","HMDB0062819",131770495,"TWVAZBWUPBKWMB-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,11,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(17-methyloctadecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0062828",131770504,"MFNQKKDOKMZORA-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,12,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(14-methylpentadecanoyl)oxy]-2-(nonadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0062948",131770623,"CHBVHUSEAFMZNK-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,13,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(heptadecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0062951",131770626,"JJAJBJSJPWOQEU-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,14,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0062957",131770632,"UREDNKDCSAZHHQ-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,15,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(tridecanoyloxy)propyl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0062966",131770641,"ZYWNQIALYKNXGT-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,16,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(decanoyloxy)-3-(icosanoyloxy)propyl 22-methyltetracosanoate","C58H112O6",904.8459,null,"","HMDB0062992","","YNXDLXYIBQNTFN-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,17,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-[(15-methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063022","","XIDDKRKWUDPVLS-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,18,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063032",131770705,"FKVSCFLLZMHRBL-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,19,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-(nonadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl docosanoate","C58H112O6",904.8459,null,"","HMDB0063047",131770720,"MBLVYFLDKKTNTP-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,20,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(tetradecanoyloxy)propyl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063061",131770734,"CZSVHMWQDXQKMZ-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,21,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(12-methyltetradecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063096",131770767,"CKMSZFAJMKMDRB-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,22,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063132",131770801,"LLQCTDNKMKOOIJ-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,23,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(15-methylhexadecanoyl)oxy]-2-(octadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063142","","SWYQMEOJBJTSLI-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,24,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063165","","NAYLYQRRXKHIDY-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,25,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(12-methyltridecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0063170",131770838,"BOHYUBNSJIQGOB-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,26,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-[(17-methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063184",131770851,"LNARMNQMNQHGLP-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,27,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063194",131770861,"QYJRMWROVQKANM-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,28,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063202",131770869,"WLJUVZGMTDLBKC-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,29,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-[(16-methylheptadecanoyl)oxy]-3-[(15-methylhexadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063216",131770883,"XRNNVNWZDQPSME-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,30,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(18-methylnonadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl icosanoate","C58H112O6",904.8459,null,"","HMDB0063229",131770896,"VFLNZJGFEOHLFS-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,31,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063255","","SFEIWUWEQYBRHZ-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,32,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063262",131770929,"CLJOXTBJLZHAQD-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,33,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063263",131770930,"PEHXESAJFYKPTP-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,34,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(12-methyltetradecanoyl)oxy]propan-2-yl icosanoate","C58H112O6",904.8459,null,"","HMDB0063264",131770931,"NDJQGBQMAPEPHA-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,35,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(tetradecanoyloxy)propyl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063268","","RFMGUMNMHGNWLM-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,36,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(12-methyltetradecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063274",131770940,"SPZSAIOICCGKDD-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,37,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(heptadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063278",9544197,"XQLZFNFYDZDZDH-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,38,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-[(17-methyloctadecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0063292",131770957,"VFSGONMTVHQJQY-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,39,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063301",131770966,"CLJOXTBJLZHAQD-YAYDSLFLSA-N","Human Metabolome Database"]
[1,1706,40,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-(nonadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063303",131770968,"ANGBQNVGCYBLQD-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,41,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063322",131770987,"WQBKLUPWEQKNCY-RGRCMETKSA-N","Human Metabolome Database"]
[1,1706,42,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(15-methylhexadecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063329",131770994,"UHUBWLAJSKJNML-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,43,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(hexadecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063342",131771006,"IRMMMWCZTCMFBM-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,44,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-[(16-methylheptadecanoyl)oxy]-3-[(14-methylhexadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063346",131771010,"PYLWQAXCRVAIBY-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,45,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(18-methylnonadecanoyl)oxy]-2-(tetradecanoyloxy)propyl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063385",131771046,"ITQJXQMMLDDFPM-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,46,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(tridecanoyloxy)propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0063388","","LCYRQBXTUVGEMK-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,47,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(10-methylundecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate","C58H112O6",904.8459,null,"","HMDB0063412",131771073,"IXRJDXMWYSVBCN-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,48,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0063443",131771102,"QFNHNWMZZJZZDI-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,49,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-[(17-methyloctadecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063475",131771134,"KJVIYQHIGLDVDO-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,50,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0063480","","ZGJLZQKQACMOEN-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,51,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(heptadecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063496",131771153,"GJMYJDFWYCBEFR-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,52,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(heptadecanoyloxy)-3-[(16-methylheptadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063512",131771168,"WMQMIPHYMDTEEG-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,53,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0063518",131771174,"UDJHELKCMSNXPM-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,54,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(18-methylnonadecanoyl)oxy]-2-(pentadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063523",131771179,"DGSHYPPGKMSSLZ-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,55,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063526",131771182,"ALIUDICLOVTWGC-YAYDSLFLSA-N","Human Metabolome Database"]
[1,1706,56,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(tridecanoyloxy)propyl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0063564","","YAORNCIHPCWTEL-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,57,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063569",131771224,"AWVMKYDZLWVAPR-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,58,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(heptadecanoyloxy)-2-[(16-methylheptadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063583",131771237,"FQRGCXKHAHGHQS-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,59,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(hexadecanoyloxy)-2-[(17-methyloctadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063596",131771250,"DQCYGOIWYUPASB-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,60,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-(heptadecanoyloxy)-3-(octadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063607",131771260,"MHLAKWVAFCIVHT-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,61,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltridecanoyl)oxy]propyl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063615",131771268,"WVVIDRHIRPBQQR-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,62,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-(dodecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltricosanoate","C58H112O6",904.8459,null,"","HMDB0063629",131771282,"VXJTXGUPMLBZCO-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,63,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063658",131771311,"JDFCAGYQXDCDDW-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,64,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(14-methylpentadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063659",131771312,"UYMHVSRHMTXNDQ-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,65,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063678",131771331,"GKTNGIACGOXERU-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,66,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063679",131771332,"KXQQGVXRVUOGLR-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,67,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-[(18-methylnonadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063719",131771369,"LVNHFTLSUITODF-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,68,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0063753","","SELJAQOYQPRBKN-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,69,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(tetradecanoyloxy)propyl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063761",131771409,"LRRLTNJDMYBTMI-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,70,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-(hexadecanoyloxy)-2-(nonadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063773",9544261,"TXHPMKUBDXVLLM-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,71,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(17-methyloctadecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063782",131771428,"BIPDUWBKBMYVPW-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,72,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(14-methylhexadecanoyl)oxy]-2-(octadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063795",131771441,"JQQNTAGOLXLWFQ-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,73,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(12-methyltetradecanoyl)oxy]propan-2-yl henicosanoate","C58H112O6",904.8459,null,"","HMDB0063797",131771443,"ZXGVHBIWKOLVMC-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,74,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-[(18-methylnonadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063832",131771475,"UFKHLXOXUBPCEF-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,75,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(18-methylnonadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063846",131771489,"DIWKCCICCVLFNC-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,76,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(13-methyltetradecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063858",131771501,"MORPRGMBHBONOU-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,77,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(pentadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063862",131771505,"DGSHYPPGKMSSLZ-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,78,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-[(18-methylnonadecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063896",131771537,"LNENLTCTRKUZCQ-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,79,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(15-methylhexadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0063914",131771554,"FAAYFIVOSRRJHM-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,80,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063918",131771557,"DDCAIGGAHXFHFD-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,81,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-[(14-methylhexadecanoyl)oxy]-3-(octadecanoyloxy)propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063969",131771608,"OKFOHMXVQFGFDL-YAYDSLFLSA-N","Human Metabolome Database"]
[1,1706,82,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl icosanoate","C58H112O6",904.8459,null,"","HMDB0063986","","DUAOGLQEBJPDLW-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,83,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl docosanoate","C58H112O6",904.8459,null,"","HMDB0063988",131771625,"GRSQAIMVALROMU-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,84,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propan-2-yl 22-methyltricosanoate","C58H112O6",904.8459,null,"","HMDB0063989",131771626,"RADXSLKHZFZUOI-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,85,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(12-methyltridecanoyl)oxy]propyl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0063994",131771630,"XJCUWJYVLCMWPF-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,86,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-(hexadecanoyloxy)-3-(nonadecanoyloxy)propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0063996",131771632,"GEWGMXYLXISYEX-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,87,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-[(17-methyloctadecanoyl)oxy]-3-(pentadecanoyloxy)propan-2-yl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0064003",131771639,"RQIGOOQDRJEJDB-YAYDSLFLSA-N","Human Metabolome Database"]
[1,1706,88,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(12-methyltridecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl docosanoate","C58H112O6",904.8459,null,"","HMDB0064013",131771649,"KUPOBCSJMNNMHU-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,89,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0064026",131771662,"ADIRWBWFKUDTDE-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,90,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-2-[(17-methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0064049",131771685,"XYXPSHPPWKRTQU-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,91,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-[(14-methylhexadecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate","C58H112O6",904.8459,null,"","HMDB0064056",131771692,"DRUROFFLRZTDEL-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,92,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-(nonadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0064070",131771706,"NKHXADNJCYXQSZ-YAYDSLFLSA-N","Human Metabolome Database"]
[1,1706,93,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0064072",131771708,"RRZBOLBVLRGORK-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,94,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0064117",131771751,"WNKDUMNDYRFCQM-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,95,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-1-(nonadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl 19-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0064118",131771752,"DXJJPSUHAMGNAG-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,96,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(tridecanoyloxy)propyl docosanoate","C58H112O6",904.8459,null,"","HMDB0064134",131771768,"CEOHNBGLPCUQPT-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,97,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl 20-methylhenicosanoate","C58H112O6",904.8459,null,"","HMDB0064157","","BIWZTUYQZQHACW-OIHVTOTMSA-N","Human Metabolome Database"]
[1,1706,98,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2R)-2-[(14-methylpentadecanoyl)oxy]-3-(nonadecanoyloxy)propyl icosanoate","C58H112O6",904.8459,null,"","HMDB0064166",131771799,"LFAQKXIBKJCHLC-KZRJWCEASA-N","Human Metabolome Database"]
[1,1706,99,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(13-methyltetradecanoyl)oxy]propan-2-yl icosanoate","C58H112O6",904.8459,null,"","HMDB0064171",131771803,"MPGNAHKAGWBCOX-GNFJTHHVSA-N","Human Metabolome Database"]
[1,1706,100,"0.54_922.8817m/z",0.535,922.8817,"",null,"✓",null,2.2176,"[M+NH4]+",960,null,null,"PD_C",null,"(2S)-1-[(12-methyltetradecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 18-methylicosanoate","C58H112O6",904.8459,null,"","HMDB0064188",131771820,"MSCZNHUCXBSBQI-RGRCMETKSA-N","Human Metabolome Database"]
[1,1720,1,"0.54_313.0348m/z",0.535,313.0348,"",null,"✓",null,0.8436,"[M+Na]+",940,null,null,"PD_C",149706296,"2-{2-[(4-Chloro-2-pyridinyl)amino]-2-oxoethyl}benzoic acid","C14H11ClN2O3",290.0458,null,149706296,null,null,"AHNVBKXQDOSSPT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,1720,16,"0.54_313.0348m/z",0.535,313.0348,"",null,"✓",null,4.5262,"[M+H-2H2O]+",1000,null,null,"PD_C",131997,"Inosine 5'-monophosphate","C10H13N4O8P",348.0471,null,131997,null,null,"GRSZFWQUAKGDAV-KQYNXXCUSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,1720,21,"0.54_313.0348m/z",0.535,313.0348,"",null,"✓",null,0.8436,"[M+Na]+",940,null,null,"PD_C",123400384,"N-(4-Chlorophenyl)-2-methyl-3-nitrobenzamide","C14H11ClN2O3",290.0458,null,123400384,null,null,"AZFPNCMLRIPOKX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,1720,44,"0.54_313.0348m/z",0.535,313.0348,"",null,"✓",null,0.8436,"[M+Na]+",940,null,null,"PD_C",1566898,"2-{[(4-chloroanilino)carbonyl]amino}benzoic acid","C14H11ClN2O3",290.0458,null,1566898,null,null,"GFSBFEFJWQVKFS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,1720,98,"0.54_313.0348m/z",0.535,313.0348,"",null,"✓",null,0.8436,"[M+Na]+",940,null,null,"PD_C",196875953,"N-(3-Chloro-4-methylphenyl)-4-nitrobenzamide","C14H11ClN2O3",290.0458,null,196875953,null,null,"WVMKIXPORUXIMJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,2045,1,"0.54_169.0904n",0.535,192.0795,"",169.0904,null,null,0.6293,"",995,null,null,"PD_C",64834602,"2-[(2-Fluorobenzyl)amino]ethanol","C9H12FNO",169.0903,null,64834602,null,null,"KQBZLORTKBGHPZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,2404,1,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},0.825,"[M+H]+",913,null,null,"PD_C",null,"3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C66H106O6",994.7989,null,"","HMDB0054781",131765344,"MYJWWYIUFIBLJK-OXGYLKBDSA-N","Human Metabolome Database"]
[1,2404,2,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-2-(docosanoyloxy)-3-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C62H110O6",950.8302,null,"","HMDB0043126",131754254,"FLCLBXQTTNOSIN-XTLZJFORSA-N","Human Metabolome Database"]
[1,2404,3,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-2-(docosanoyloxy)-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C62H110O6",950.8302,null,"","HMDB0043131",131754259,"PEUGWZDZALJCDL-UBYMMWFRSA-N","Human Metabolome Database"]
[1,2404,4,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(pentadecanoyloxy)propan-2-yl tetracosanoate","C62H110O6",950.8302,null,"","HMDB0043159",131754287,"ZWERSPYSEYZJKM-PUNPQBCGSA-N","Human Metabolome Database"]
[1,2404,5,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-2-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C62H110O6",950.8302,null,"","HMDB0043357",131754479,"FHAYVQVCSLBFDG-JRMMAJIJSA-N","Human Metabolome Database"]
[1,2404,6,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate","C62H110O6",950.8302,null,"","HMDB0043384",131754506,"LCMTVUYHCLFMHK-NKKYBAJHSA-N","Human Metabolome Database"]
[1,2404,7,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl (15Z)-tetracos-15-enoate","C62H110O6",950.8302,null,"","HMDB0043390",131754512,"RPMRPXUKSYGOOU-KCZMIGCMSA-N","Human Metabolome Database"]
[1,2404,8,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate","C62H110O6",950.8302,null,"","HMDB0043524",131754644,"CPXQGPVBVOURNE-FCUHVOOGSA-N","Human Metabolome Database"]
[1,2404,9,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-1-[(13Z)-docos-13-enoyloxy]-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C62H110O6",950.8302,null,"","HMDB0043581",131754701,"AHJNLNVWZAYRSZ-BBURIIHKSA-N","Human Metabolome Database"]
[1,2404,10,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-1-(docosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C62H110O6",950.8302,null,"","HMDB0043602",131754722,"QLQQWIVWIGPFKJ-GAKMFIPWSA-N","Human Metabolome Database"]
[1,2404,11,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate","C62H110O6",950.8302,null,"","HMDB0043698",131754818,"WRXRADGFCQIVLC-LTYZZGQOSA-N","Human Metabolome Database"]
[1,2404,12,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-(pentadecanoyloxy)propyl tetracosanoate","C62H110O6",950.8302,null,"","HMDB0043719",131754838,"ZKHNPULRBMJJEP-ZNNZNIOKSA-N","Human Metabolome Database"]
[1,2404,13,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-1-(docosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C62H110O6",950.8302,null,"","HMDB0043747",131754866,"ZNSLTIYWZVKGPS-BDMUGOPVSA-N","Human Metabolome Database"]
[1,2404,14,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"3-(icosanoyloxy)-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","C62H110O6",950.8302,null,"","HMDB0045881",131756852,"CYWJTKNGIUPQIZ-WZOCOYSYSA-N","Human Metabolome Database"]
[1,2404,15,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-3-(docosanoyloxy)-2-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C62H110O6",950.8302,null,"","HMDB0046298",131757245,"MSAPKWCBALUMJB-CONCGEKQSA-N","Human Metabolome Database"]
[1,2404,16,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-3-(docosanoyloxy)-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C62H110O6",950.8302,null,"","HMDB0046303",131757250,"SSWJXCAZONMACY-DTIXSQCTSA-N","Human Metabolome Database"]
[1,2404,17,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propyl tetracosanoate","C62H110O6",950.8302,null,"","HMDB0047049",131757893,"UBELUORSMFAQIW-GPVUGRQESA-N","Human Metabolome Database"]
[1,2404,18,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-3-[(13Z)-docos-13-enoyloxy]-2-(pentadecanoyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C62H110O6",950.8302,null,"","HMDB0051433",131762164,"YTUJDECLAQIFQH-PQRKSCCKSA-N","Human Metabolome Database"]
[1,2404,19,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate","C62H110O6",950.8302,null,"","HMDB0051938",131762630,"NSJKSSWKBZDBIQ-POQWEALBSA-N","Human Metabolome Database"]
[1,2404,20,"0.54_995.8054m/z",0.535,995.8054,"",{"$nulls":3},4.1851,"[M+2Na-H]+",927,null,null,"PD_C",null,"(2S)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(pentadecanoyloxy)propyl (15Z)-tetracos-15-enoate","C62H110O6",950.8302,null,"","HMDB0051944",131762636,"NDKGEZUIPXOOGW-NCWWGVJBSA-N","Human Metabolome Database"]
[1,3524,32,"0.54_449.0100m/z",0.535,449.01,"",null,"✓",null,3.8723,"[2M+Na]+",998,null,null,"PD_C",null,"(1H-indol-6-yl)oxidanesulfonic acid","C8H7NO4S",213.0096,null,"","HMDB0240651",122198196,"QRHHXPIYYXPEMG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3524,33,"0.54_449.0100m/z",0.535,449.01,"",null,"✓",null,3.8723,"[2M+Na]+",998,null,null,"PD_C",null,"(1H-indol-7-yl)oxidanesulfonic acid","C8H7NO4S",213.0096,null,"","HMDB0240659","","YBMPUGDWCSVZRS-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3524,34,"0.54_449.0100m/z",0.535,449.01,"",null,"✓",null,3.877,"[2M+Na]+",998,null,null,"PD_C",null,"(1H-indol-3-yl)oxidanesulfonic acid","C8H7NO4S",213.0096,null,"487-94-5","HMDB0000682",10258,"BXFFHSIDQOFMLE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3524,35,"0.54_449.0100m/z",0.535,449.01,"",null,"✓",null,2.8995,"[M+H-NH3]+",981,null,null,"PD_C",null,"5-acetamido-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid","C18H15N3O8S2",465.0301,null,"","HMDB0036794","","RSNSKUBBVCGSND-QZQOTICOSA-N","Human Metabolome Database"]
[1,3524,36,"0.54_449.0100m/z",0.535,449.01,"",null,"✓",null,1.8352,"[M+2Na]2+",999,null,null,"PD_C",null,"{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy})phosphinic acid","C20H28N10O20P4",852.0432,null,"100849-67-0","HMDB0001454",10771862,"SJXJAXXRDJWRCR-INFSMZHSSA-N","Human Metabolome Database"]
[1,3548,1,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0046798",131757667,"CMEKMMUANZRBQI-HGRDVWHDSA-N","Human Metabolome Database"]
[1,3548,2,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0046803",131757672,"ITHVFHCYWZSJDL-JLTOGQDSSA-N","Human Metabolome Database"]
[1,3548,3,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0046822",131757691,"UDDBRBUNZCDHRP-FCIUPIIOSA-N","Human Metabolome Database"]
[1,3548,4,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(docosanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0046947",131757791,"IZKZRKDMHQPTTL-DOPDIVKESA-N","Human Metabolome Database"]
[1,3548,5,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047315",131758158,"BOUANXHTVUFQHD-JSODYWRESA-N","Human Metabolome Database"]
[1,3548,6,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047459",131758302,"PJHHUGNGXAUFKO-CMBMXGKXSA-N","Human Metabolome Database"]
[1,3548,7,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047477",131758320,"DVKYQORAYSOLEI-ORBNROKGSA-N","Human Metabolome Database"]
[1,3548,8,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047482",131758325,"HUQJMRFNTRIMKN-MIDZZMFJSA-N","Human Metabolome Database"]
[1,3548,9,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047529",131758371,"RNJLNTKNOJPVGY-DFNKTJLLSA-N","Human Metabolome Database"]
[1,3548,10,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047546",131758388,"YYOKKFOHCABTGW-HGUVMYDJSA-N","Human Metabolome Database"]
[1,3548,11,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047552",131758394,"XXYVSRROOIZONW-VSRGOSSJSA-N","Human Metabolome Database"]
[1,3548,12,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047621",131758463,"SZGYNNASVTWABZ-LPOGGMSASA-N","Human Metabolome Database"]
[1,3548,13,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047626",131758468,"HLYBSTOIMMEMGH-IWSPIKKKSA-N","Human Metabolome Database"]
[1,3548,14,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047644",131758486,"WGRKIDHBDLGDAC-XNQGMMAZSA-N","Human Metabolome Database"]
[1,3548,15,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047666",131758508,"LQFBHLKIIGYDIJ-XAXOWQEJSA-N","Human Metabolome Database"]
[1,3548,16,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047672",131758514,"WXLIUXOYHHSELX-YECSWCFMSA-N","Human Metabolome Database"]
[1,3548,17,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047683",131758525,"GTQCLBLIGGYREU-QNVPTNRYSA-N","Human Metabolome Database"]
[1,3548,18,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0047689",131758531,"XGWHERHCOSDJJZ-HSQATDKPSA-N","Human Metabolome Database"]
[1,3548,19,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0050993",131761724,"AKMASGCJZZDXRJ-KFFVDBENSA-N","Human Metabolome Database"]
[1,3548,20,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0051131",131761862,"CKABUXLZSRQNMU-DHWZZPLPSA-N","Human Metabolome Database"]
[1,3548,21,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0051136",131761867,"WJSRZLZPYVWICR-CNSXIWICSA-N","Human Metabolome Database"]
[1,3548,22,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0051267",131761998,"BPZRGUUGWDTPHZ-UTOBGXFMSA-N","Human Metabolome Database"]
[1,3548,23,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0051357",131762088,"BCPPQVPFELEKDN-DSXITJTQSA-N","Human Metabolome Database"]
[1,3548,24,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C69H116O6",1040.8772,null,"","HMDB0051763",131762463,"HFLSQOHZZQPWKH-RCDNYJLWSA-N","Human Metabolome Database"]
[1,3548,25,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C69H116O6",1040.8772,null,"","HMDB0051773",131762473,"MBGAEVBAAYGIHF-DFJPAWQSSA-N","Human Metabolome Database"]
[1,3548,26,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C69H116O6",1040.8772,null,"","HMDB0051891",131762583,"QNBOTUMQLFZXPQ-VPGOYAQOSA-N","Human Metabolome Database"]
[1,3548,27,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052117",131762809,"JDSVLHGPVGZCNR-OIVUVTJESA-N","Human Metabolome Database"]
[1,3548,28,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052122",131762814,"NOPVMDCADWYWGI-NVDOBYCSSA-N","Human Metabolome Database"]
[1,3548,29,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052203",131762894,"FYCKQKXLBFYVGD-VGSLSSGGSA-N","Human Metabolome Database"]
[1,3548,30,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052213",131762904,"BGCFFDAHTXUGAJ-NCUPDLNSSA-N","Human Metabolome Database"]
[1,3548,31,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052218",131762909,"MYXSBZNINSBWJT-RFCGOFPHSA-N","Human Metabolome Database"]
[1,3548,32,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052228",131762919,"YDIGCVJESBDFII-HYIJXRFASA-N","Human Metabolome Database"]
[1,3548,33,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052258",131762949,"ZCPCAGRACWRQAO-UOXHFLBOSA-N","Human Metabolome Database"]
[1,3548,34,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052264",131762955,"MMQBFQZEPYRXEN-JXMAQXQASA-N","Human Metabolome Database"]
[1,3548,35,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052273",131762964,"YCSKNBWWWNIRCP-XFEFHDQSSA-N","Human Metabolome Database"]
[1,3548,36,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052324",131763015,"DEEBLBHTFRJWMK-HCACWGDXSA-N","Human Metabolome Database"]
[1,3548,37,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052353","","BJHOHCCLPIGZII-NDPLSDNWSA-N","Human Metabolome Database"]
[1,3548,38,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0052368",131763059,"QCEIZVOHFXNMKP-ZECZZPBESA-N","Human Metabolome Database"]
[1,3548,39,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0053457",131764103,"YZXMOQMUVHNHCC-WBQWJHDBSA-N","Human Metabolome Database"]
[1,3548,40,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0053735",131764373,"PBRIVQWYUOYCSH-WASYXMBISA-N","Human Metabolome Database"]
[1,3548,41,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0053825",131764461,"MZIMPZPUNOFQEU-RHVQAADOSA-N","Human Metabolome Database"]
[1,3548,42,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0053830",131764466,"JQLYHESMYZGHSW-KGJQJATQSA-N","Human Metabolome Database"]
[1,3548,43,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0054081",131764700,"CJXHISBIUDVURF-AFNQKPDESA-N","Human Metabolome Database"]
[1,3548,44,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0054086",131764705,"KKCLAIXRNBBNFC-VQUNWQGISA-N","Human Metabolome Database"]
[1,3548,45,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0054168",131764780,"IERKDIPEFUUSQF-YUBLPSPXSA-N","Human Metabolome Database"]
[1,3548,46,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2-[(13Z)-docos-13-enoyloxy]-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C69H116O6",1040.8772,null,"","HMDB0054479",131765067,"BRVAHLOXYDKMKW-MPPZVVSHSA-N","Human Metabolome Database"]
[1,3548,47,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0054543",131765124,"ZQDSNKNOWBORTE-JWYZUWCUSA-N","Human Metabolome Database"]
[1,3548,48,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-2,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0054548",131765126,"WXHXDCJBEXFKBN-FMSUKBFUSA-N","Human Metabolome Database"]
[1,3548,49,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"1,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0054561",131765139,"CVTDWRIFXSGGCM-MOQGHBCYSA-N","Human Metabolome Database"]
[1,3548,50,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"1,3-bis[(13Z,16Z)-docosa-13,16-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0054611",131765183,"VVQHJYPQUUULAQ-CWFQFOAQSA-N","Human Metabolome Database"]
[1,3548,51,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(docosanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0054686",131765256,"FATJICBTOKBHFT-VMQVTLGASA-N","Human Metabolome Database"]
[1,3548,52,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(docosanoyloxy)propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C69H116O6",1040.8772,null,"","HMDB0054691",131765258,"KOJKZTSCMYTVIC-XPGJJUTJSA-N","Human Metabolome Database"]
[1,3548,53,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0054699",131765266,"SLIMOGCQIZWVOQ-ZNWJGGSMSA-N","Human Metabolome Database"]
[1,3548,54,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"2-[(13Z)-docos-13-enoyloxy]-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C69H116O6",1040.8772,null,"","HMDB0054757","","WNFAKJNIQRZIDE-SHOSPWABSA-N","Human Metabolome Database"]
[1,3548,55,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C69H116O6",1040.8772,null,"","HMDB0054770",131765333,"DWTFLBLPFXSCJW-NUVDUKEMSA-N","Human Metabolome Database"]
[1,3548,56,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0054960",131765504,"VEMKYPNCILPWGA-PVEVKHSASA-N","Human Metabolome Database"]
[1,3548,57,"0.54_1024.8619m/z",0.535,1024.8619,"",null,"✓",null,3.298,"[M+H-NH3]+",926,null,null,"PD_C",null,"(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propan-2-yl tetracosanoate","C69H116O6",1040.8772,null,"","HMDB0055568",131766088,"FBLVYWZWWWCTJW-XVJCGJTISA-N","Human Metabolome Database"]
[1,3601,1,"0.54_884.1633m/z",0.535,884.1633,"",null,"✓",null,0.0791,"[2M+NH4]+",947,null,null,"PD_C",68359375,"Cyfluthrin","C22H18Cl2FNO3",433.0648,null,68359375,null,null,"QQODLKZGRKWIFG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,3601,17,"0.54_884.1633m/z",0.535,884.1633,"",null,"✓",null,0.0791,"[2M+NH4]+",947,null,null,"PD_C",null,"cyano(4-fluoro-3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate","C22H18Cl2FNO3",433.0648,null,"","HMDB0249116",104926,"QQODLKZGRKWIFG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3601,18,"0.54_884.1633m/z",0.535,884.1633,"",null,"✓",null,0.0791,"[2M+NH4]+",947,null,null,"PD_C","DTXSID8032330","beta-Cyfluthrin","C22H18Cl2FNO3",433.0648,null,"",null,null,"","ToxCast"]
[1,3601,19,"0.54_884.1633m/z",0.535,884.1633,"",null,"✓",null,0.0791,"[2M+NH4]+",947,null,null,"PD_C","DTXSID5035957","Cyfluthrin","C22H18Cl2FNO3",433.0648,null,"",null,null,"","ToxCast"]
[1,3715,1,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"14-(5-ethyl-6-methylhept-6-en-2-yl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol","C31H52O",440.4018,null,"80735-22-4","HMDB0030894",86014128,"UULZCTIPCNJXAT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,2,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol","C31H52O",440.4018,null,"73148-03-5","HMDB0033686",131751478,"WJNCLXFJDFOIKU-AQHIEDMUSA-N","Human Metabolome Database"]
[1,3715,3,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"2,6,11,15-tetramethyl-14-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol","C31H52O",440.4018,null,"123086-83-9","HMDB0034190",131751533,"ZIZODWXWMZVEEM-AQHIEDMUSA-N","Human Metabolome Database"]
[1,3715,4,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicene","C31H52O",440.4018,null,"5945-45-9","HMDB0034513",15560539,"YZBNXQLCEJJXSC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,5,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"3-methoxy-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene","C31H52O",440.4018,null,"14021-23-9","HMDB0034918",609451,"MJIBQQFDNJYZGY-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,6,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"2,6,6,11,15-pentamethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol","C31H52O",440.4018,null,"52222-75-0","HMDB0035211",76059088,"BEEARZYDKRRUMX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,7,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"10-methoxy-2,2,4a,6a,9,9,12a,14a-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene","C31H52O",440.4018,null,"14021-27-3","HMDB0035852",131751875,"IWHPMBHSBARBOW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,8,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C31H52O",440.4018,null,"511-61-5","HMDB0035911",550205,"IXHACUTUTOCSJE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,9,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C31H52O",440.4018,null,"25850-61-7","HMDB0035968",12312851,"BTLJUKNIXFTSMI-ZVBGSRNCSA-N","Human Metabolome Database"]
[1,3715,10,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C31H52O",440.4018,null,"25692-13-1","HMDB0035979",6424827,"CIBNJPPYSPYHDB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,11,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C31H52O",440.4018,null,"","HMDB0037236",544165,"BDHQMRXFDYJGII-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,12,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"10-methoxy-1,2,4a,6a,9,9,12a,14a-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene","C31H52O",440.4018,null,"11008-41-6","HMDB0040517",621521,"HMTYXVQACLXYEQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,13,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(1R,2R,5S,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-(6-methyl-5-methylidenehept-1-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol","C31H52O",440.4018,null,"","HMDB0302396",15250873,"RBDGMBLJLFFILO-HVCSHQRCSA-N","Human Metabolome Database"]
[1,3715,14,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(2S,5S,7R,11S,14R,15R)-14-[(2R)-5,6-dimethylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol","C31H52O",440.4018,null,"","HMDB0302444","","RRYHVRAFXQQACG-OFWLWUCKSA-N","Human Metabolome Database"]
[1,3715,15,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C31H52O",440.4018,null,"","HMDB0302579",71744615,"IXHACUTUTOCSJE-QFTQTLHLSA-N","Human Metabolome Database"]
[1,3715,16,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(2S,5S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-5-ol","C31H52O",440.4018,null,"","HMDB0302580","","BEEARZYDKRRUMX-LLQJXQHLSA-N","Human Metabolome Database"]
[1,3715,17,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(2S,5S,6S,7S,11R,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol","C31H52O",440.4018,null,"","HMDB0302586",101614325,"UULZCTIPCNJXAT-QYQVGQQXSA-N","Human Metabolome Database"]
[1,3715,18,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol","C31H52O",440.4018,null,"","HMDB0302590",9803310,"XJLZCPIILZRCPS-ANMPWZFDSA-N","Human Metabolome Database"]
[1,3715,19,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C31H52O",440.4018,null,"","HMDB0302950",13920164,"CIBNJPPYSPYHDB-UEBIAWITSA-N","Human Metabolome Database"]
[1,3715,20,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"17-methoxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene","C31H52O",440.4018,null,"","HMDB0303445",623592,"MRNPHCMRIQYRFU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3715,21,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,1.3338,"[2M+NH4]+",995,null,null,"PD_C",null,"(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol","C31H52O",440.4018,null,"","HMDB0303481",94204,"BDHQMRXFDYJGII-UEBIAWITSA-N","Human Metabolome Database"]
[1,3715,23,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-(octadecanoyloxy)-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C59H110O5",898.8353,null,"","HMDB0045018",131756029,"MONQFMWOGKKXJD-UUCALCINSA-N","Human Metabolome Database"]
[1,3715,24,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-(octadecanoyloxy)-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","C59H110O5",898.8353,null,"","HMDB0045180","","PGGVLKSPEDIGRW-YZCVFSJTSA-N","Human Metabolome Database"]
[1,3715,25,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2S)-3-(octadecanoyloxy)-2-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C59H110O5",898.8353,null,"","HMDB0045460",131756461,"WILIPRUTQGFVKE-LNHLLTCJSA-N","Human Metabolome Database"]
[1,3715,26,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2S)-3-(octadecanoyloxy)-2-(octadecyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","C59H110O5",898.8353,null,"","HMDB0045466",131756467,"ZMDNIJLMOLWCDS-IRIHKBLQSA-N","Human Metabolome Database"]
[1,3715,27,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl icosanoate","C59H110O5",898.8353,null,"","HMDB0045918",131756884,"KCXIIQXLFLBCNQ-CBUDJNOESA-N","Human Metabolome Database"]
[1,3715,28,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propyl icosanoate","C59H110O5",898.8353,null,"","HMDB0046100",131757056,"XUBVMCQGUHVRKK-NMAUIBPZSA-N","Human Metabolome Database"]
[1,3715,29,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecyloxy)propyl icosanoate","C59H110O5",898.8353,null,"","HMDB0046243",131757191,"HLHUBXANNAEYHC-VBUAWLMLSA-N","Human Metabolome Database"]
[1,3715,30,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-2-(octadecyloxy)propyl icosanoate","C59H110O5",898.8353,null,"","HMDB0046250",131757198,"NJTWVKFGCXPXRU-NMAUIBPZSA-N","Human Metabolome Database"]
[1,3715,31,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (13Z,16Z)-docosa-13,16-dienoate","C59H110O5",898.8353,null,"","HMDB0048874",131759686,"HXJHWKUQSVSMLV-GKTQRKKRSA-N","Human Metabolome Database"]
[1,3715,32,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C59H110O5",898.8353,null,"","HMDB0049063",131759875,"ONMSTRALNQRIBJ-JICDQWDTSA-N","Human Metabolome Database"]
[1,3715,33,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate","C59H110O5",898.8353,null,"","HMDB0049449",131760246,"UXUUULHIKYMHCB-LCHONZHSSA-N","Human Metabolome Database"]
[1,3715,34,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate","C59H110O5",898.8353,null,"","HMDB0049689",131760486,"ZNNJNLQYMPGZAH-UMQWWVECSA-N","Human Metabolome Database"]
[1,3715,35,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-[(9Z)-octadec-9-enoyloxy]-3-(octadecyloxy)propan-2-yl (11Z,14Z)-icosa-11,14-dienoate","C59H110O5",898.8353,null,"","HMDB0050060",131760816,"MDAAKQSKMYNSGC-QRXXIRFVSA-N","Human Metabolome Database"]
[1,3715,36,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate","C59H110O5",898.8353,null,"","HMDB0050288",131761040,"ZJLUTLDLTDSKOK-JHPDYJDWSA-N","Human Metabolome Database"]
[1,3715,37,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl (11Z)-icos-11-enoate","C59H110O5",898.8353,null,"","HMDB0050603","","JCDXUGWUZXHDAN-JYDIDCMOSA-N","Human Metabolome Database"]
[1,3715,38,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecyloxy)propyl (11Z)-icos-11-enoate","C59H110O5",898.8353,null,"","HMDB0050855",131761586,"DFRAOAGIOAZMIC-JYDIDCMOSA-N","Human Metabolome Database"]
[1,3715,39,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C59H110O5",898.8353,null,"","HMDB0050940",131761671,"RPSYDHOYGQLLAL-LCBIWPEJSA-N","Human Metabolome Database"]
[1,3715,40,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate","C59H110O5",898.8353,null,"","HMDB0052575",131763240,"IOUDMYNAOLAWIB-JYDIDCMOSA-N","Human Metabolome Database"]
[1,3715,41,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl icosanoate","C59H110O5",898.8353,null,"","HMDB0052914",131763565,"NMICSMGXQUVZCX-VBUAWLMLSA-N","Human Metabolome Database"]
[1,3715,42,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate","C59H110O5",898.8353,null,"","HMDB0053393",131764041,"PIYHHLWOIASEDK-LCHONZHSSA-N","Human Metabolome Database"]
[1,3715,43,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate","C59H110O5",898.8353,null,"","HMDB0053406",131764054,"LRASENRWJPVFTK-QRXXIRFVSA-N","Human Metabolome Database"]
[1,3715,44,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-(octadecanoyloxy)-3-(octadecyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","C59H110O5",898.8353,null,"","HMDB0053700",131764340,"HBZJTKSOVISVGZ-RXQJIZTASA-N","Human Metabolome Database"]
[1,3715,45,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C59H110O5",898.8353,null,"","HMDB0054430",131765022,"GZOHDACWJYJSDW-GKTQRKKRSA-N","Human Metabolome Database"]
[1,3715,46,"0.54_898.8386m/z",0.535,898.8386,"",null,"✓",null,4.2052,"[M-e]+",985,null,null,"PD_C",null,"(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecyloxy)propan-2-yl icosanoate","C59H110O5",898.8353,null,"","HMDB0055182",131765720,"LGQVCOPGFBTYEU-NMAUIBPZSA-N","Human Metabolome Database"]
[1,3828,2,"0.54_907.3272m/z",0.535,907.3272,"",{"$nulls":3},2.2559,"[2M+H]+",902,null,null,"PD_C",null,"{4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid","C25H27NO5S",453.161,null,"","HMDB0061140",131770047,"DHSITAIKYQFMGG-OCOZRVBESA-N","Human Metabolome Database"]
[1,3828,4,"0.54_907.3272m/z",0.535,907.3272,"",{"$nulls":3},2.7703,"[M-e]+",939,null,null,"PD_C",0,"1-((1-Octanoyl-N'-biotinoyl-1,6-diaminohexane-2R-octanoyl)phosphatidyl)inositol-1-phosphate","C35H63N3O18P2S",907.3303,{"$nulls":4},"ISABAHOXJQMRQU-KHOZVPRVSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,4023,1,"0.54_414.9390m/z",0.535,414.939,"",null,"✓",null,0.717,"[2M+H]+",994,null,null,"PD_C",59337972,"3-(Aminosulfonyl)-2-thiophenecarboxylic acid","C5H5NO4S2",206.966,null,59337972,null,null,"NRAVSUNXRBRPRE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,4088,1,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate","C60H116O6",932.8772,null,"","HMDB0031107",4670742,"IZTDYXKTXNJHMQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4088,2,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(octadecanoyloxy)-3-(pentadecanoyloxy)propyl tetracosanoate","C60H116O6",932.8772,null,"","HMDB0043052",131754183,"AIIBNORBQQEJAW-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,3,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0043080",131754209,"GQURFOXNTWEBQV-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,4,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-(pentadecanoyloxy)propan-2-yl docosanoate","C60H116O6",932.8772,null,"","HMDB0043108",131754236,"PSPRJFGMCNJPNB-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,5,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-(octadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl tetracosanoate","C60H116O6",932.8772,null,"","HMDB0043136",131754264,"XWJPDCOMTSSATJ-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,6,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(octadecanoyloxy)-2-(pentadecanoyloxy)propyl tetracosanoate","C60H116O6",932.8772,null,"","HMDB0044698",131755743,"WVTPRTFKNCGDMB-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,7,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(pentadecanoyloxy)propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0045504","","ZJJZTFFBMZHDNE-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,8,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0062848","","SIFNRLHGASMLFY-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,9,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(tridecanoyloxy)propyl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0062858","","ZDACZMBNMLCTIA-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,10,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(12-methyltetradecanoyl)oxy]propyl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0062892",131770567,"BPVXCAZDFFDHBL-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,11,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(10-methyldodecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0062902",131770577,"OCDACIQHGLLHJX-WOBUZJGQSA-N","Human Metabolome Database"]
[1,4088,12,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0062908",131770583,"MVICLZZZWDLLNQ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,13,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0062909",131770584,"PICCJEOHNIHKIW-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,14,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl henicosanoate","C60H116O6",932.8772,null,"","HMDB0062911",131770586,"FSTATLOYGMIPBP-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,15,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0062912",131770587,"ZMQRRZFFGHAHMS-WOBUZJGQSA-N","Human Metabolome Database"]
[1,4088,16,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(17-methyloctadecanoyl)oxy]-2-(octadecanoyloxy)propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0062916",131770591,"ICTUAKHLFOEFJV-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,17,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(11-methyldodecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0062932",131770607,"GIFIVCFYVPUCOW-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,18,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propan-2-yl docosanoate","C60H116O6",932.8772,null,"","HMDB0062933",131770608,"BKBCQPKHABQEQA-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,19,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl henicosanoate","C60H116O6",932.8772,null,"","HMDB0062934","","DUIOLRDWTHBHJQ-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,20,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(pentadecanoyloxy)propyl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0062935","","SWICJJRUHOUYEC-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,21,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(heptadecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0062959",131770634,"PUQWMGKTXYFAPM-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,22,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(10-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0062968",131770643,"YMIULHBXGAQYSU-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,23,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0062979",131770654,"SOWWFZOPZQQIDH-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,24,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl henicosanoate","C60H116O6",932.8772,null,"","HMDB0062983",131770658,"DXCMKFQHKMHVNO-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,25,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylpentadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl docosanoate","C60H116O6",932.8772,null,"","HMDB0062994",131770668,"ASIOTFQAQBQUDO-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,26,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-(nonadecanoyloxy)propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063008",131770682,"JCBFPFBIRLCJJJ-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,27,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063020",131770693,"HYCHLNIAEGSDRD-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,28,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-[(14-methylhexadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063036",131770709,"CDCYQOSYUVHCRX-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,29,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(16-methylheptadecanoyl)oxy]-3-(nonadecanoyloxy)propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063057",131770730,"ZMTDTWAVKOPHIJ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,30,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-(nonadecanoyloxy)-3-(octadecanoyloxy)propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063074",9544493,"SHZPWERZEREAAC-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,31,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(hexadecanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0063075",131770746,"ODTWNGOUJQWKKU-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,32,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(pentadecanoyloxy)propyl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0063080",131770751,"PRRIVPQGGJMASN-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,33,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063081",131770752,"YGWIXSBOCFUWKZ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,34,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(10-methyldodecanoyl)oxy]propyl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0063087",131770758,"RYLAUBZVPVQZED-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,35,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0063095",131770766,"HQNZBMMTOMXNHD-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,36,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063100",131770771,"PZMDSSMOEJZBET-WOBUZJGQSA-N","Human Metabolome Database"]
[1,4088,37,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylpentadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0063104",131770775,"FQTKSLIUKHDQPL-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,38,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(13-methyltetradecanoyl)oxy]propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0063147","","OZMBIAIEMUIGRG-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,39,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-(nonadecanoyloxy)propan-2-yl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063175",131770842,"BVZOOAXRADTPGW-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,40,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-(nonadecanoyloxy)-2-(octadecanoyloxy)propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063177",131770844,"KTXCUYNZYTWIQD-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,41,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-[(17-methyloctadecanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0063186",131770853,"JDFOSRKJJBSIOU-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,42,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-(dodecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0063193",131770860,"DVGOFKFTOLVHDT-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,43,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(14-methylpentadecanoyl)oxy]propyl henicosanoate","C60H116O6",932.8772,null,"","HMDB0063207",131770874,"QPSGPIWTLNWMKL-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,44,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063218",131770885,"PVBMGMOPMARTBT-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,45,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063221",131770888,"MCQNURFKFSMUQZ-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,46,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(tridecanoyloxy)propyl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0063222",131770889,"IUDAMGHOXXRMSS-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,47,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(14-methylhexadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063236",131770903,"CDCYQOSYUVHCRX-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,48,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063258",131770925,"UMGNDXVHPYRXOF-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,49,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(nonadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0063283",131770948,"MHLVLXAAKYIMRK-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,50,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063294",131770959,"KMJJFXKYAXYRRE-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,51,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(14-methylpentadecanoyl)oxy]propyl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063304",131770969,"RXWQAGJDFJFYLF-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,52,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl henicosanoate","C60H116O6",932.8772,null,"","HMDB0063338",131771003,"JELYUMLMADLQEL-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,53,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063411",131771072,"RHWAMTIHUGNIIN-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,54,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0063442",131771101,"TXBWYXGOBNNBTQ-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,55,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-(pentadecanoyloxy)propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0063454",131771113,"IZQBJHXNSVNWKM-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,56,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(dodecanoyloxy)-3-(icosanoyloxy)propyl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0063484","","RXLXGEZKZQLWFL-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,57,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(16-methylheptadecanoyl)oxy]-3-(nonadecanoyloxy)propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063510",131771166,"XNWXSSKCFTXLQM-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,58,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-(nonadecanoyloxy)propan-2-yl henicosanoate","C60H116O6",932.8772,null,"","HMDB0063525",131771181,"IOMXTUYLDONZRG-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,59,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0063527",131771183,"MDGSEXKRKJDXEZ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,60,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0063565",131771220,"XQYWFISKSARRLY-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,61,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063600",131771254,"NVFMIBWCPDYIHA-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,62,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(hexadecanoyloxy)-3-(nonadecanoyloxy)propan-2-yl docosanoate","C60H116O6",932.8772,null,"","HMDB0063627",131771280,"WEILTHNVZIXVFJ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,63,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063644",131771297,"PLRUCBDUKVUIPF-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,64,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-[(13-methyltetradecanoyl)oxy]propyl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0063656",131771309,"NYIYZZDKCIAJHH-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,65,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(17-methyloctadecanoyl)oxy]-3-(octadecanoyloxy)propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063661",131771314,"SLJWWMWMTIQIKR-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,66,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl henicosanoate","C60H116O6",932.8772,null,"","HMDB0063684",131771337,"CEOMKSAWQSRIDZ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,67,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-(icosanoyloxy)propan-2-yl icosanoate","C60H116O6",932.8772,null,"","HMDB0063729",9544387,"OMOHFFBYAGFHFL-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,68,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0063733",131771382,"IQFROUADZQYNPY-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,69,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-[(15-methylhexadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063747",131771396,"HHWSHRDOTACZPW-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,70,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-(icosanoyloxy)propyl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063796",131771442,"CBIFLJSSWDRXBH-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,71,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(heptadecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063831",131771474,"WYZQQSGHGQYORH-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,72,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-(nonadecanoyloxy)-2-(octadecanoyloxy)propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063853",131771496,"AYNJETIOAUIQLM-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,73,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(17-methyloctadecanoyl)oxy]-2-(octadecanoyloxy)propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0063863",131771506,"RBKRRXMBOPXIJO-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,74,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl henicosanoate","C60H116O6",932.8772,null,"","HMDB0063925",131771564,"WNOKQYJHNNPSCR-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,75,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063948",131771587,"XQXJWWLFOQBNNE-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,76,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0063965",131771604,"MTBWJWLXHXVCAO-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,77,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(nonadecanoyloxy)-3-(tridecanoyloxy)propan-2-yl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0063966",131771605,"FOMIAFABKNAATN-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,78,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(15-methylhexadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0063971",131771610,"HHWSHRDOTACZPW-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,79,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0063987",131771624,"UQNQOUVKVJAYJX-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,80,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propan-2-yl icosanoate","C60H116O6",932.8772,null,"","HMDB0064007","","TWSRUKSXXSEMIG-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,81,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(10-methyldodecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0064018",131771654,"NIEJSKQLSKNXTC-WOBUZJGQSA-N","Human Metabolome Database"]
[1,4088,82,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-[(17-methyloctadecanoyl)oxy]-3-(tridecanoyloxy)propan-2-yl 22-methyltetracosanoate","C60H116O6",932.8772,null,"","HMDB0064052",131771688,"YBLSLNPXOSBOCX-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,83,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(13-methyltetradecanoyl)oxy]propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0064053",131771689,"KDDMMXFWRCDAQS-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,84,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(12-methyltetradecanoyl)oxy]propyl docosanoate","C60H116O6",932.8772,null,"","HMDB0064068",131771704,"BKZHVDSRTHJMJU-PRGMGZSTSA-N","Human Metabolome Database"]
[1,4088,85,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-(heptadecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0064109",131771743,"PUQWMGKTXYFAPM-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,86,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(16-methylheptadecanoyl)oxy]-2-(nonadecanoyloxy)propyl icosanoate","C60H116O6",932.8772,null,"","HMDB0064160",131771793,"MMEVDTZMLBXVIU-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,87,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0064162",131771795,"ZTXLJOHUEVGDEF-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,88,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-3-[(18-methylnonadecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 18-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0064169",131771801,"VEIWSESSXKAZAB-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,89,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-(hexadecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0064208",131771840,"YWTSYJQRGGNIQZ-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,90,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-2-[(16-methylheptadecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0064214",131771846,"YCAHGOSJXKHEBH-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,91,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl henicosanoate","C60H116O6",932.8772,null,"","HMDB0064218","","WIUSQRLAUBJXGB-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,92,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(15-methylhexadecanoyl)oxy]-3-[(18-methylnonadecanoyl)oxy]propan-2-yl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0064271",131771902,"DVWCRMSQXWEHTC-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,93,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-(icosanoyloxy)-3-[(14-methylhexadecanoyl)oxy]propan-2-yl icosanoate","C60H116O6",932.8772,null,"","HMDB0064281",131771912,"HFGFQDQPYAUKLC-WAIPXTBSSA-N","Human Metabolome Database"]
[1,4088,94,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-[(17-methyloctadecanoyl)oxy]-3-(octadecanoyloxy)propyl 18-methylnonadecanoate","C60H116O6",932.8772,null,"","HMDB0064287",131771918,"IZVUXGUSDMXORY-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,95,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propan-2-yl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0064314",131771944,"GXBHCHBZNVMISM-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,96,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-3-[(18-methylnonadecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propyl 19-methylicosanoate","C60H116O6",932.8772,null,"","HMDB0064368",131771997,"DIUJUTFXVHRSMY-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,97,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(17-methyloctadecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propan-2-yl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0064378",131772007,"UWHUHVJGRDDQSE-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,98,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-2-(hexadecanoyloxy)-3-[(18-methylnonadecanoyl)oxy]propyl henicosanoate","C60H116O6",932.8772,null,"","HMDB0064384",131772013,"FRQMIZDALDAVFP-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4088,99,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-[(12-methyltridecanoyl)oxy]-3-(nonadecanoyloxy)propan-2-yl 22-methyltricosanoate","C60H116O6",932.8772,null,"","HMDB0064430",131772057,"CMFFATAROCVVHC-SMWREMLRSA-N","Human Metabolome Database"]
[1,4088,100,"0.54_915.8737m/z",0.535,915.8737,"",{"$nulls":3},0.2212,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2R)-1-(hexadecanoyloxy)-3-[(17-methyloctadecanoyl)oxy]propan-2-yl 20-methylhenicosanoate","C60H116O6",932.8772,null,"","HMDB0064439",131772066,"TZKUVGMJQQHQDF-ODEQYEIHSA-N","Human Metabolome Database"]
[1,4119,1,"0.54_226.9460m/z",0.535,226.946,"",{"$nulls":3},1.4979,"[M+H-2H2O]+",996,null,null,"PD_C",39115952,"4-Iodobenzohydrazide","C7H7IN2O",261.9603,null,39115952,null,null,"ZVFGHUJYTXEOSI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,4607,2,"0.54_816.1755m/z",0.535,816.1755,"",null,"✓",null,2.0328,"[2M+NH4]+",907,null,null,"PD_C",null,"6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole","C16H15F2N3O5S",399.07,null,"","HMDB0256115",195546,"FCJYMBZQIJDMMM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5020,1,"0.54_665.8602m/z",0.535,665.8602,"",null,"✓",null,0.3424,"[2M+NH4]+",999,null,null,"PD_C",426832997,"1-Hydroxy-1,3-dioxo-1,3-dihydro-1.lambda.5-benzo[d][1,2]iodoxole-4-carboxylic acid","C8H5IO6",323.9131,null,426832997,null,null,"YGABLFBBILUMGY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,5178,1,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,0.0825,"[M+H-H2O]+",994,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-3-(hexadecanoyloxy)propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C45H79N2O13PS",918.504,null,"","HMDB0281144","","ABIWBVWVPYUNFJ-BDKHMXCMSA-N","Human Metabolome Database"]
[1,5178,2,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,0.0825,"[M+H-H2O]+",994,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-(hexadecanoyloxy)propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C45H79N2O13PS",918.504,null,"","HMDB0281145","","RDOXTJLQKMRFBU-BDKHMXCMSA-N","Human Metabolome Database"]
[1,5178,3,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,3.3484,"[2M+H]+",974,null,null,"PD_C",67469696,"Piperazine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)-","C28H32F2N2O",450.2483,null,67469696,null,null,"NAUWTFJOPJWYOT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5178,34,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,3.3484,"[2M+H]+",974,null,null,"PD_C",null,"1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine","C28H32F2N2O",450.2483,null,"","HMDB0259764","","NAUWTFJOPJWYOT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5178,35,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269671","","HAZWJTVFFDPCKX-BFBZGTIGSA-N","Human Metabolome Database"]
[1,5178,36,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269672","","KSYCEKHTXSPEKG-BFBZGTIGSA-N","Human Metabolome Database"]
[1,5178,37,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269673","","ZCSTWXWZSINVNJ-BAVOHAFRSA-N","Human Metabolome Database"]
[1,5178,38,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269674","","CKTJYXFVLYMFQY-BAVOHAFRSA-N","Human Metabolome Database"]
[1,5178,39,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269675","","JTOFSKBVJDDZML-HWKXSXMQSA-N","Human Metabolome Database"]
[1,5178,40,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269676","","BQDRMHPLVBBJFO-RUFUAIORSA-N","Human Metabolome Database"]
[1,5178,41,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269677","","HKRGBFWKMHPXAF-OTBJJLPVSA-N","Human Metabolome Database"]
[1,5178,42,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269678","","PPDRGELUHWGNSR-RQARGHPZSA-N","Human Metabolome Database"]
[1,5178,43,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269681","","NAJCVGRDKOJGJJ-DEOUGXAXSA-N","Human Metabolome Database"]
[1,5178,44,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0269682","","XKYKMVVPVIGVCK-FMMJOEIMSA-N","Human Metabolome Database"]
[1,5178,45,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270110","","XJVACUXVIIXMHX-KHFAVBGLSA-N","Human Metabolome Database"]
[1,5178,46,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270111","","LDPNNUVVYZKGOB-DDHYZDKKSA-N","Human Metabolome Database"]
[1,5178,47,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270112","","CAHASIUMZJQEHC-WMYCQMKRSA-N","Human Metabolome Database"]
[1,5178,48,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270113","","HXIBKNYMVMJVGT-WMYCQMKRSA-N","Human Metabolome Database"]
[1,5178,49,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270114","","XPEIQZWVFMFIMK-SLGPPXKMSA-N","Human Metabolome Database"]
[1,5178,50,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270115","","BOTOZFSURCPQFH-SLGPPXKMSA-N","Human Metabolome Database"]
[1,5178,51,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270116","","JKUSCAXWEYVDMA-FLLARHIGSA-N","Human Metabolome Database"]
[1,5178,52,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270117","","OUAATTWUXGRFKB-FLLARHIGSA-N","Human Metabolome Database"]
[1,5178,53,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270118","","DFVAMOZSHRHQTE-GPQUBCFKSA-N","Human Metabolome Database"]
[1,5178,54,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270119","","IHMSMGOHKVSNPQ-PDOFKEEESA-N","Human Metabolome Database"]
[1,5178,55,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270120","","BDTFHHBLAQCIRK-XBGGOQNRSA-N","Human Metabolome Database"]
[1,5178,56,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270121","","DVSPJFXRFWZNKV-OGPZSKIBSA-N","Human Metabolome Database"]
[1,5178,57,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270122","","YSFBSROZBBKPIT-KTIBDOKISA-N","Human Metabolome Database"]
[1,5178,58,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270123","","CHACJUBDHUVMHB-DPYYYKSRSA-N","Human Metabolome Database"]
[1,5178,59,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270124","","ZLIJKVYTUFKLID-FIDRFGAFSA-N","Human Metabolome Database"]
[1,5178,60,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270125","","BDTNUIAEQJWBOX-PIDBGERUSA-N","Human Metabolome Database"]
[1,5178,61,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270126","","BWZMYEQTSFSNRG-LABGJECISA-N","Human Metabolome Database"]
[1,5178,62,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270127","","VKSXVPDCXPHTDH-RMSKGCQSSA-N","Human Metabolome Database"]
[1,5178,63,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270128","","MEHZYLVJSXWUOJ-KTWSGWMUSA-N","Human Metabolome Database"]
[1,5178,64,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270129","","JJUSSBSNHAFAQA-BEWJLOBDSA-N","Human Metabolome Database"]
[1,5178,65,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270130","","DMUKVTONZUXXAW-HGXPFKHLSA-N","Human Metabolome Database"]
[1,5178,66,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270131","","OZVDXKLTWAMNQM-ZBRBFPOWSA-N","Human Metabolome Database"]
[1,5178,67,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270132","","MUHYFFIPIOZTTC-IHQSJBPJSA-N","Human Metabolome Database"]
[1,5178,68,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270133","","IGIPRJZXGBBMKG-ZKFXUWJRSA-N","Human Metabolome Database"]
[1,5178,69,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270134","","HGEZCNNQODPJCB-XUHKKNETSA-N","Human Metabolome Database"]
[1,5178,70,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270135","","ARSWFZHBIDFSAE-CMUWUGBOSA-N","Human Metabolome Database"]
[1,5178,71,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270136","","SKEVDTVNEOTLPI-HFJWENGUSA-N","Human Metabolome Database"]
[1,5178,72,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270137","","ADWOPCDDEQWUQA-HFJWENGUSA-N","Human Metabolome Database"]
[1,5178,73,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270316","","UBWWXFOCFGSGEM-QATHKKSHSA-N","Human Metabolome Database"]
[1,5178,74,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270317","","OOAFEJYSIOKKQR-QATHKKSHSA-N","Human Metabolome Database"]
[1,5178,75,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270420","","CAOUNPZGYSTBIU-FYPOZPJUSA-N","Human Metabolome Database"]
[1,5178,76,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.8838,"[M+K]+",997,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C48H79O11P",862.536,null,"","HMDB0270421","","SSGUVPBTQMGCKR-FYPOZPJUSA-N","Human Metabolome Database"]
[1,5178,77,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116462",131823117,"NDMZMIQWNFZXLY-RPNANPRMSA-N","Human Metabolome Database"]
[1,5178,78,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116463",131823118,"SEFKTILTYAYORF-HRMXZIFRSA-N","Human Metabolome Database"]
[1,5178,79,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116469",131823124,"WAROFPZNWZBYFH-PFJOXXOCSA-N","Human Metabolome Database"]
[1,5178,80,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116470",131823125,"HTJHIKJXODJOPQ-ACFOBGFUSA-N","Human Metabolome Database"]
[1,5178,81,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116473",131823128,"ABEBNMIRZLYHEK-MVZYZMIPSA-N","Human Metabolome Database"]
[1,5178,82,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116474",131823129,"KCECREDXOIWRDW-FVEGJWOQSA-N","Human Metabolome Database"]
[1,5178,83,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116508",131823163,"OKIXLWJAVIWEHV-JZWMAQNHSA-N","Human Metabolome Database"]
[1,5178,84,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9521,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0116509",131823164,"DGRUPWHPVRYYRT-JAHUGASZSA-N","Human Metabolome Database"]
[1,5178,85,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9532,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0013531",53481849,"TTWPJODCQPXFAO-SMHLWGDZSA-N","Human Metabolome Database"]
[1,5178,86,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9532,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0013546",53481864,"IJLGTUSMDTXIPD-JJTNLPPNSA-N","Human Metabolome Database"]
[1,5178,87,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9532,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0013559",53481877,"SECBNEUAFNDZPN-VNPFHBCQSA-N","Human Metabolome Database"]
[1,5178,88,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9532,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0013560",53481878,"XEPYCCSZJZTWML-GQEJPCSQSA-N","Human Metabolome Database"]
[1,5178,89,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9532,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0013573",53481891,"XKGVNKCLWHVIPX-YQPREKOFSA-N","Human Metabolome Database"]
[1,5178,90,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.9532,"[M+H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H78O13P2",900.4918,null,"","HMDB0013588",53481906,"UGSXRRINJOXWOU-YDYSYWMXSA-N","Human Metabolome Database"]
[1,5178,91,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272576","","OBZJJEGYLVIEAF-FKUAVPSFSA-N","Human Metabolome Database"]
[1,5178,92,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy}-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272577","","YBLHZFNQJUUJIX-FKUAVPSFSA-N","Human Metabolome Database"]
[1,5178,93,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272578","","RHLYNUGCNZQUNE-SZNUSQLMSA-N","Human Metabolome Database"]
[1,5178,94,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272579","","HFMACLBXABWNNL-SZNUSQLMSA-N","Human Metabolome Database"]
[1,5178,95,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272580","","BJTJWOHVCXTZFB-JNHAPYNPSA-N","Human Metabolome Database"]
[1,5178,96,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272581","","ALESWHRZWSKBRU-RNTYFIDVSA-N","Human Metabolome Database"]
[1,5178,97,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272582","","QQTWUBXNJXXFOZ-OYZWFRQESA-N","Human Metabolome Database"]
[1,5178,98,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272583","","NALCNUIAFZHXAS-WMSCUYGDSA-N","Human Metabolome Database"]
[1,5178,99,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-(octadecanoyloxy)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272586","","CMASLQCPGJOJEH-JNTZMUCMSA-N","Human Metabolome Database"]
[1,5178,100,"0.54_901.5008m/z",0.535,901.5008,"",null,"✓",null,1.953,"[M+H-H2O]+",997,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-(octadecanoyloxy)-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H80O14P2",918.5023,null,"","HMDB0272587","","SFIBUMAIZONLMB-ORXCQDKESA-N","Human Metabolome Database"]
[1,5542,1,"0.54_563.8790m/z",0.535,563.879,"",null,"✓",null,4.5716,"[M+H-NH3]+",995,null,null,"PD_C",20298957,"D-myo-Inositol-1,3,4,5,6-pentaphosphate","C6H17O21P5",579.895,null,20298957,null,null,"CTPQAXVNYGZUAJ-KXXVROSKSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,5542,2,"0.54_563.8790m/z",0.535,563.879,"",null,"✓",null,4.5699,"[M+H-NH3]+",995,null,null,"PD_C",null,"{[3-hydroxy-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid","C6H17O21P5",579.895,null,"","HMDB0253492",482,"CTPQAXVNYGZUAJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5542,3,"0.54_563.8790m/z",0.535,563.879,"",null,"✓",null,4.5716,"[M+H-NH3]+",995,null,null,"PD_C",26326852,"D-myo-Inositol-1,2,3,5,6-pentaphosphate","C6H17O21P5",579.895,null,26326852,null,null,"CTPQAXVNYGZUAJ-UOTPTPDRSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,5542,61,"0.54_563.8790m/z",0.535,563.879,"",null,"✓",null,4.5716,"[M+H-NH3]+",995,null,null,"PD_C",26326863,"D-myo-Inositol-1,2,4,5,6-pentaphosphate","C6H17O21P5",579.895,null,26326863,null,null,"CTPQAXVNYGZUAJ-XCMZKKERSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,5542,82,"0.54_563.8790m/z",0.535,563.879,"",null,"✓",null,4.5751,"[M+H-NH3]+",995,null,null,"PD_C",null,"{[(1R,2S,3r,4R,5S,6r)-3-hydroxy-2,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid","C6H17O21P5",579.895,null,"20298-95-7","HMDB0003529","","CTPQAXVNYGZUAJ-KXXVROSKSA-N","Human Metabolome Database"]
[1,5580,1,"0.54_924.1631m/z",0.535,924.1631,"",null,"✓",null,1.857,"[M+CH3OH+H]+",996,null,null,"PD_C",null,"3-({[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}carbonyl)-2-methylidenebut-3-enoic acid","C27H40N7O19P3S",891.1313,null,"","HMDB0300837","","DOLTVWLNVSMBMG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5580,2,"0.54_924.1631m/z",0.535,924.1631,"",null,"✓",null,1.857,"[M+CH3OH+H]+",996,null,null,"PD_C",null,"6-{[2-(3-{3-[({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-6-oxohexa-2,4-dienoic acid","C27H40N7O19P3S",891.1313,null,"","HMDB0301431","","ZWTAKBQABBFJNW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5580,3,"0.54_924.1631m/z",0.535,924.1631,"",null,"✓",null,1.8067,"[M+H]+",996,null,null,"PD_C",null,"7-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5,7-dioxoheptanoic acid","C28H44N7O20P3S",923.1575,null,"","HMDB0012158",441147,"KJXFOFKTZDJLMQ-AMIBDLERSA-N","Human Metabolome Database"]
[1,5580,4,"0.54_924.1631m/z",0.535,924.1631,"",null,"✓",null,3.954,"[2M+NH4]+",982,null,null,"PD_C",null,"{2-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)(methyl)amino]pyridin-3-yl}oxidanesulfonic acid","C18H19N3O7S2",453.0664,null,"","HMDB0060858",131769978,"ZVSPRKOUHTZIGH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5580,5,"0.54_924.1631m/z",0.535,924.1631,"",null,"✓",null,3.9562,"[2M+NH4]+",982,null,null,"PD_C",288853634,"5-Hydroxyrosiglitazone sulfate","C18H19N3O7S2",453.0664,null,288853634,null,null,"WAGUBJKZLRLKGR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,6307,1,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",948827096,"6-Deoxy-.alpha.-L-mannopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-1-O-((2.alpha.,3.beta.,5.xi.,9.xi.,13.xi.,18.xi.,19.xi.)-2,3,23-trihydroxy-28-oxours-20-en-28-yl)-.beta.-D-glucopyranose","C48H78O19",958.5137,null,948827096,null,null,"ATNAJMVRCNQHAG-AAXSTCLUSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,6307,2,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",158511605,"1-O-((3.alpha.,5.xi.,9.xi.,16.alpha.,18.xi.)-3-((2-O-.beta.-D-Glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-16-hydroxy-28-oxoolean-12-en-28-yl)-.beta.-D-glucopyranose","C48H78O19",958.5137,null,158511605,null,null,"VDLZBNZYXLJBRB-AHAJWVTJSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,6307,3,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"10-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid","C48H78O19",958.5137,null,"171828-79-8","HMDB0031376",177239,"IIJRVKCBZJDXQK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,4,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate","C48H78O19",958.5137,null,"16830-15-2","HMDB0036656",108062,"WYQVAPGDARQUBT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,5,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"6-{[9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid","C48H78O19",958.5137,null,"114077-04-2","HMDB0038608",188847,"NQGDGFITHGCDAO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,6,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"(1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one","C48H78O19",958.5137,null,"143672-61-1","HMDB0038886",131752489,"JDYBTMHCHWARHS-UZTDFSENSA-N","Human Metabolome Database"]
[1,6307,7,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"(2'S,3S,4'bR,7'S,10'aR)-7'-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-2'-[(2S,3S)-3-methyl-3-[(2R)-4-methyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]oxiran-2-yl]-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one","C48H78O19",958.5137,null,"","HMDB0039075",131752536,"DPMKYRJUMRDZSZ-FIWJQJQPSA-N","Human Metabolome Database"]
[1,6307,8,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-7'-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-5-one","C48H78O19",958.5137,null,"","HMDB0039076",131752537,"WGBVZRNBBJVXAT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,9,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid","C48H78O19",958.5137,null,"114590-20-4","HMDB0039517",15608234,"WFRQIKSNAYYUJZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,10,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate","C48H78O19",958.5137,null,"386223-76-3","HMDB0039946",85348461,"SOOVZDUBVGGAAJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,11,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate","C48H78O19",958.5137,null,"","HMDB0040120",73816484,"UKZNRIQOGQPWHP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,12,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,1.5034,"[M+K]+",988,null,null,"PD_C",null,"(1R,2R,3S,5R,6R,9S,10R,14R,17S)-17-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-hydroxy-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one","C48H78O19",958.5137,null,"","HMDB0040942",131752988,"NJXHMMCRCDCKNH-UZTDFSENSA-N","Human Metabolome Database"]
[1,6307,13,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,3.6977,"[M+2Na-H]+",987,null,null,"PD_C",null,"{[4-({[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C46H82O16P2",952.5078,null,"","HMDB0256467","","WSLBJQQQZZTFBA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,14,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,3.6977,"[M+2Na-H]+",987,null,null,"PD_C",null,"{[3-({[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C46H82O16P2",952.5078,null,"","HMDB0256568","","UBXIJOJXUFYNRG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6307,15,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,3.6977,"[M+2Na-H]+",987,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(11Z)-icos-11-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H82O16P2",952.5078,null,"","HMDB0273251","","FRCAKHWLXQASCA-UPLHIDPDSA-N","Human Metabolome Database"]
[1,6307,16,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,3.6977,"[M+2Na-H]+",987,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H82O16P2",952.5078,null,"","HMDB0273252","","DXXCMVIMAXPWDM-UPLHIDPDSA-N","Human Metabolome Database"]
[1,6307,17,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,3.6977,"[M+2Na-H]+",987,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-3-[(11Z)-icos-11-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H82O16P2",952.5078,null,"","HMDB0273253","","QABVYOCSHVLQLF-OCSFQVTCSA-N","Human Metabolome Database"]
[1,6307,18,"0.54_997.4755m/z",0.535,997.4755,"",null,"✓",null,3.6977,"[M+2Na-H]+",987,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H82O16P2",952.5078,null,"","HMDB0273254","","QVYKZPNXCDLJIQ-OCSFQVTCSA-N","Human Metabolome Database"]
[1,6725,29,"0.54_971.8036m/z",0.535,971.8036,"",null,"✓",null,2.3101,"[M+2Na-H]+",978,null,null,"PD_C",null,"(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(pentadecanoyloxy)propyl tetracosanoate","C60H110O6",926.8302,null,"","HMDB0043632",131754752,"GGDXZWHTUURKMJ-YKMHXOHJSA-N","Human Metabolome Database"]
[1,8476,5,"0.54_998.3103m/z",0.535,998.3103,"",{"$nulls":3},0.4177,"[M+CH3OH+H]+",915,null,null,"PD_C",null,"{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(10-hydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","C33H58N7O18P3S",965.2772,null,"","HMDB0301089","","ZEAWQMBQLBLGLL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8946,18,"0.54_963.8157m/z",0.535,963.8157,"",null,"✓",null,1.6427,"[M+K]+",962,null,null,"PD_C",null,"(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecyloxy)propyl (13Z)-docos-13-enoate","C61H112O5",924.851,null,"","HMDB0051904",131762596,"YBMSPSGALOVJLN-WEGMRAKCSA-N","Human Metabolome Database"]
[1,10861,94,"0.54_889.4876m/z",0.535,889.4876,"",null,"✓",null,4.4581,"[M+Na]+",983,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C46H75O13P",866.4945,null,"","HMDB0269946","","WZGLZFWJRPVMLI-WBNZOMONSA-N","Human Metabolome Database"]
[1,278,44,"0.54_927.8195m/z",0.535,927.8195,"",null,"✓",null,3.2637,"[M+H-2H2O]+",897,null,null,"PD_D",null,"(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C63H110O6",962.8302,null,"","HMDB0045198",131756202,"YJELIPRHDFZGTI-YDRLPFBYSA-N","Human Metabolome Database"]
[1,2671,1,"0.54_791.8443m/z",0.535,791.8443,"",null,"✓",null,3.1031,"[2M+NH4]+",542,null,null,"PD_D",518021619,"5-Bromo-2-[(2,4-dichlorobenzoyl)amino]benzoic acid","C14H8BrCl2NO3",386.9065,null,518021619,null,null,"CFCWVHJCRBLINY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,778,2,"0.56_917.7901m/z",0.561,917.7901,"",null,"✓",null,0.8968,"[M+2Na-H]+",939,null,null,"PD_C",null,"(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate","C57H108O5",872.8197,null,"","HMDB0042951",131754087,"XWRYCQWBEBYSNE-LGLGMRHHSA-N","Human Metabolome Database"]
[1,2659,63,"0.56_863.4863m/z",0.561,863.4863,"",{"$nulls":3},3.295,"[M+H-H2O]+",984,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}-2-[(14-methylhexadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C43H78O14P2",880.4867,null,"","HMDB0274480","","ULTYAKAFPMAMRO-MLHJQIOZSA-N","Human Metabolome Database"]
[1,2868,8,"0.56_950.7391m/z",0.561,950.7391,"",{"$nulls":3},3.4493,"[M-e]+",979,null,null,"PD_C",null,"(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C63H98O6",950.7363,null,"","HMDB0048917",131759729,"BNQUTQXQVGFJGL-BQCCTAOKSA-N","Human Metabolome Database"]
[1,3383,12,"0.56_875.8090m/z",0.561,875.809,"",null,"✓",null,3.1284,"[M+H]+",945,null,null,"PD_C",null,"(2S)-2-[(11Z)-octadec-11-enoyloxy]-3-(pentadecanoyloxy)propyl icosanoate","C56H106O6",874.7989,null,"","HMDB0043224",131754351,"CABUGKYCXGEPJU-SEXWVFGWSA-N","Human Metabolome Database"]
[1,4539,23,"0.56_977.7904m/z",0.561,977.7904,"",null,"✓",null,3.2564,"[M+K]+",922,null,null,"PD_C",null,"(2S)-1-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propan-2-yl (15Z)-tetracos-15-enoate","C61H110O6",938.8302,null,"","HMDB0044242",131755310,"MSRILFYVWJWHRM-KEEBEWHXSA-N","Human Metabolome Database"]
[1,5726,52,"0.56_831.7833m/z",0.561,831.7833,"",{"$nulls":3},3.9043,"[M+H-H2O]+",984,null,null,"PD_C",null,"(2S)-2-[(15-methylhexadecanoyl)oxy]-3-[(12-methyltridecanoyl)oxy]propyl icosanoate","C54H104O6",848.7833,null,"","HMDB0063628",131771281,"VKLKKTQBDYPHQT-XHIZWQFQSA-N","Human Metabolome Database"]
[1,6380,97,"0.56_982.7997m/z",0.561,982.7997,"",null,"✓",null,1.2579,"[M-e]+",925,null,null,"PD_C",null,"(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C65H106O6",982.7989,null,"","HMDB0054201",131764809,"YKYLFQLJSPTVNE-JAFAMRAOSA-N","Human Metabolome Database"]
[1,7114,8,"0.56_1023.7427m/z",0.561,1023.7427,"",{"$nulls":3},1.554,"[M+Na]+",956,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C67H100O6",1000.752,null,"","HMDB0054318",131764915,"VCZRGVABEYFUQB-KPFRKRTQSA-N","Human Metabolome Database"]
[1,8154,4,"0.56_971.4712m/z",0.561,971.4712,"",{"$nulls":3},3.1549,"[M+H]+",915,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C48H76O16P2",970.4609,null,"","HMDB0274128","","KITFSKUAIIFMTR-QHHNLNLGSA-N","Human Metabolome Database"]
[1,11178,83,"0.56_985.4624m/z",0.561,985.4624,"",null,"✓",null,2.9879,"[M+2Na-H]+",979,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-({[(2S)-2-amino-2-carboxyethoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C47H77N2O13PS",940.4884,null,"","HMDB0281873","","QOYOFFJQVJSMEW-HXFRITGQSA-N","Human Metabolome Database"]
[1,12533,9,"0.56_1011.7840m/z",0.561,1011.784,"",null,"✓",null,3.8932,"[M+H-H2O]+",972,null,null,"PD_C",null,"(2R)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C69H104O6",1028.7833,null,"","HMDB0055130",131765673,"HHZPJHLEGBSEGZ-PMXCCLEVSA-N","Human Metabolome Database"]
[1,4040,22,"0.56_877.4758m/z",0.561,877.4758,"",{"$nulls":3},4.1906,"[M+H-2H2O]+",868,null,null,"PD_D",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-{[(2R)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propan-2-yl]oxy}-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C46H77N2O12PS",912.4935,null,"","HMDB0284996","","DGAQXPKIYZYCRD-JIVFHORJSA-N","Human Metabolome Database"]
[1,7275,29,"0.56_922.7995m/z",0.561,922.7995,"",null,"✓",null,3.4505,"[M+H-NH3]+",854,null,null,"PD_D",null,"1,3-bis[(12-hydroxyoctadecanoyl)oxy]propan-2-yl 12-hydroxyoctadecanoate","C57H110O9",938.815,null,"","HMDB0252856",25100,"WCOXQTXVACYMLM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9420,26,"0.56_916.7468m/z",0.561,916.7468,"",{"$nulls":3},1.1806,"[2M+3H2O+2H]2+",862,null,null,"PD_D",null,"(2S)-1-(hexadecanoyloxy)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C59H98O6",902.7363,null,"","HMDB0044439","","MWMSOQLJRRQEFB-WJNSJACHSA-N","Human Metabolome Database"]
[1,10365,73,"0.56_835.4956m/z",0.561,835.4956,"",null,"✓",null,0.3335,"[2M+3H2O+2H]2+",889,null,null,"PD_D",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C44H72NO11P",821.4843,null,"","HMDB0281856","","BMTMVJQWQQWIFA-VPXXLHETSA-N","Human Metabolome Database"]
[1,1094,4,"0.58_175.1188m/z",0.581,175.1188,"",null,"✓",null,1.1199,"[M+H]+",997,990,null,"PD_A",7200251,"DL-Arginine","C6H14N4O2",174.1117,null,7200251,null,null,"ODKSFYDXXFIFQN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,347,47,"0.58_828.5922m/z",0.581,828.5922,"",{"$nulls":3},2.3744,"[M+H-2H2O]+",974,null,null,"PD_C",null,"(2-{[(2R)-3-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}-2-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C49H86NO9P",863.604,null,"","HMDB0288165","","ZJEBNLFRPPWKKK-JIXUWHEOSA-N","Human Metabolome Database"]
[1,2311,1,"0.58_888.5470m/z",0.581,888.547,"",null,"✓",null,0.2842,"[M+CH3OH+H]+",993,null,null,"PD_C",null,"(4E)-5-(2-{hydroxy[2-hydroxy-3,5-dimethyl-6-(3-{3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0²,⁶]dodecane]-8'-yl}prop-1-en-2-yl)oxan-2-yl]methyl}-4'',6-dimethyl-2,3,3'',3a,6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl)pent-4-enoic acid","C48H73NO12",855.5133,null,"265996-92-7","HMDB0038234",101648402,"FWMJPUBOGPIFOU-PKNBQFBNSA-N","Human Metabolome Database"]
[1,3099,79,"0.58_802.4999m/z",0.581,802.4999,"",{"$nulls":3},0.7411,"[M+Na]+",936,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid","C43H74NO9P",779.5101,null,"","HMDB0262219","","LDWFAMBUNRXEJU-LSQHFQEQSA-N","Human Metabolome Database"]
[1,3249,64,"0.58_188.1753m/z",0.581,188.1753,"",{"$nulls":3},2.5685,"[M+NH4]+",997,null,null,"PD_C",53617359,"4-(4-Piperidinyl)morpholine","C9H18N2O",170.1419,null,53617359,null,null,"YYBXNWIRMJXEQJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,5240,1,"0.58_788.4336m/z",0.581,788.4336,"",null,"✓",null,1.3713,"[M+K]+",975,null,null,"PD_C",33538715,"Venturicidin A","C41H67NO11",749.4714,null,33538715,null,null,"HHQKNFDAEDTRJK-LIOWZGMGSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,5647,82,"0.58_810.5320m/z",0.581,810.532,"",null,"✓",null,4.9435,"[M+H]+",948,null,null,"PD_C",null,"(2-{[(2R)-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-2-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C44H76NO10P",809.5207,null,"","HMDB0289307","","CNKSPEUBKUWHSF-JRLKGPJOSA-N","Human Metabolome Database"]
[1,7471,31,"0.58_791.5806m/z",0.581,791.5806,"",null,"✓",null,1.2428,"[M+CH3OH+H]+",991,null,null,"PD_C",null,"[(2R)-2-[(18-methylicosanoyl)oxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphonic acid","C42H79O9P",758.5462,null,"","HMDB0267166","","IPVXYTNVFQTMHS-MPUKUZTCSA-N","Human Metabolome Database"]
[1,9414,11,"0.58_869.4884m/z",0.581,869.4884,"",null,"✓",null,1.0871,"[M+CH3OH+H]+",939,null,null,"PD_C",null,"3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate","C44H68O15",836.4558,null,"100156-32-9","HMDB0034546",131751578,"FNSXRAISABPGKU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10664,1,"0.58_592.7412m/z",0.581,592.7412,"",null,"✓",null,2.0348,"[M+2Na]2+",940,null,null,"PD_C",null,"N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide","C58H73N7O17",1139.5063,null,"166663-25-8","HMDB0014506",166548,"JHVAMHSQVVQIOT-MFAJLEFUSA-N","Human Metabolome Database"]
[1,11119,4,"0.58_604.5095n",0.581,622.5434,"",604.5095,null,null,4.7319,"",988,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","C38H68O5",604.5067,null,"","HMDB0007474",53478269,"ODOFVIKABBIMRA-MYEHOGAASA-N","Human Metabolome Database"]
[1,12546,5,"0.58_946.5060m/z",0.581,946.506,"",{"$nulls":3},0.8815,"[M+NH4]+",990,null,null,"PD_C",null,"{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C43H78O17P2",928.4714,null,"","HMDB0278503","","IRNIIKUAYAKFIS-MTNRRMGQSA-N","Human Metabolome Database"]
[1,528,61,"0.58_452.7505m/z",0.581,452.7505,"",{"$nulls":3},3.6938,"[M+2H]2+",882,null,null,"PD_D",null,"(2S)-2-amino-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C48H74NO13P",903.4898,null,"","HMDB0283540","","OIOYTCPPNJQXJN-DJNKTBNWSA-N","Human Metabolome Database"]
[1,4000,24,"0.58_566.7794m/z",0.581,566.7794,"",{"$nulls":3},1.2422,"[M+2H+Na]3+",{"$nulls":3},"PD_D",null,"[(2R)-3-({[(2R)-2,3-bis[(22-methyltetracosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(10-methyldodecanoyl)oxy]-2-(tetracosanoyloxy)propoxy]phosphinic acid","C96H188O17P2",1675.3322,null,"","HMDB0219954","","PNOJGOWAVRBOEV-GSKLKBMLSA-N","Human Metabolome Database"]
[1,4000,91,"0.58_566.7794m/z",0.581,566.7794,"",{"$nulls":3},1.2422,"[M+2H+Na]3+",{"$nulls":3},"PD_D",null,"[(2R)-3-({[(2R)-2,3-bis[(22-methyltricosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(13-methyltetradecanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphinic acid","C96H188O17P2",1675.3322,null,"","HMDB0237532","","BZTWAHRDJKTZOE-LTNRDZRLSA-N","Human Metabolome Database"]
[1,6920,16,"0.58_781.5524m/z",0.581,781.5524,"",null,"✓",null,1.546,"[M+2Na]2+",{"$nulls":3},"PD_D",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(18-methylicosanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid","C85H162O17P2",1517.1287,null,"","HMDB0074801",131781574,"IAILCZRAOQLOBE-TXWVIEHWSA-N","Human Metabolome Database"]
[1,7084,28,"0.58_392.7949m/z",0.581,392.7949,"",{"$nulls":3},3.3719,"[M+2H]2+",896,null,null,"PD_D",null,"trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium","C44H82NO8P",783.5778,null,"","HMDB0008168",52922781,"HOOCTPAZCNJQPX-OJKLBMRPSA-N","Human Metabolome Database"]
[1,9466,60,"0.58_756.5886m/z",0.581,756.5886,"",{"$nulls":3},2.0559,"[M+H]+",894,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(1Z)-hexadec-1-en-1-yloxy]propoxy]phosphinic acid","C43H82NO7P",755.5829,null,"","HMDB0011357",52925065,"LYFMZJCIGLZMJF-IRSYNFPBSA-N","Human Metabolome Database"]
[1,10488,15,"0.58_790.4303m/z",0.581,790.4303,"",{"$nulls":3},4.9295,"[M+Na]+",828,null,null,"PD_D",null,"","C40H66NO11P",767.4373,null,"","HMDB0280950","","AKOBYHUMWFDANB-KTHIQKPUSA-N","Human Metabolome Database"]
[1,5296,13,"0.61_784.4395m/z",0.606,784.4395,"",{"$nulls":3},0.0701,"[M+H]+",1000,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C40H66NO12P",783.4323,null,"","HMDB0280934","","SFUBARQJTCJANQ-XZFZKMNBSA-N","Human Metabolome Database"]
[1,6398,44,"0.61_148.0794m/z",0.606,148.0794,"",null,"✓",null,2.784,"[M+CH3OH+H]+",997,null,null,"PD_C",null,"1-isothiocyanato-2-methylpropane","C5H9NS",115.0456,null,"591-82-2","HMDB0032345",68960,"NSDDRJXKROCWRZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5296,17,"0.61_784.4395m/z",0.606,784.4395,"",{"$nulls":3},0.7199,"[M+H+Na]2+",760,null,null,"PD_D",null,"(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(9Z)-octadec-9-enamido]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid","C74H132N2O31",1544.8814,null,"","HMDB0011880",53481156,"ZNPJNAAOASHFPP-PDMJNIIUSA-N","Human Metabolome Database"]
[1,3904,17,"0.63_194.1515m/z",0.627,194.1515,"",{"$nulls":3},0.3094,"[M+Na]+",1000,null,null,"PD_C",null,"N,2,3-trimethyl-2-(propan-2-yl)butanamide","C10H21NO",171.1623,null,"51115-67-4","HMDB0036195",65300,"RWAXQWRDVUOOGG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6545,25,"0.63_203.0525m/z",0.627,203.0525,"",null,"✓",null,0.599,"[M+Na]+",999,null,null,"PD_C",3458284,"D-(+)-Mannose","C6H12O6",180.0634,null,3458284,null,null,"GZCGUPFRVQAUEE-KVTDHHQDSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,5974,2,"0.64_163.0597m/z",0.642,163.0597,"",{"$nulls":3},2.2196,"[M+H-H2O]+",998,null,null,"PD_C",2595984,".alpha.-D-(+)-Talose","C6H12O6",180.0634,null,2595984,null,null,"GZCGUPFRVQAUEE-KAZBKCHUSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,7734,62,"0.64_115.0693m/z",0.642,115.0693,"",null,"✓",null,1.1338,"[M+H+Na]2+",990,null,null,"PD_C",null,"1-[4-(pyrrolidin-1-yl)but-2-yn-1-yl]pyrrolidin-2-one","C12H18N2O",206.1419,null,"","HMDB0256004","","RSDOPYMFZBJHRL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5608,4,"0.66_198.0968m/z",0.661,198.0968,"",null,"✓",null,2.0449,"[M+NH4]+",998,null,null,"PD_C",551688,"D-Psicose","C6H12O6",180.0634,null,551688,null,null,"BJHIKXHVCXFQLS-PUFIMZNGSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,7157,87,"0.68_146.0853m/z",0.682,146.0853,"",{"$nulls":3},2.8819,"[M+H-NH3]+",993,null,null,"PD_C",2550278,"3-Methyl-4-phenylbutan-2-one","C11H14O",162.1045,null,2550278,null,null,"YEHRTTZJTORGJL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,11391,47,"0.68_157.0604m/z",0.682,157.0604,"",null,"✓",null,3.6559,"[M+2Na-H]+",999,null,null,"PD_C",497370,"exo-Norborneol","C7H12O",112.0888,null,497370,null,null,"ZQTYQMYDIHMKQB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,3651,1,"0.70_116.0685m/z",0.704,116.0685,"",null,"✓",null,1.8887,"[M+2H]2+",383,null,null,"PD_D",355816181,"2-(4-Fluorophenyl)-N-(3-pyridinylmethyl)ethanamine","C14H15FN2",230.1219,null,355816181,null,null,"GSKXNNTYCHZKLM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,4909,13,"0.72_187.0575m/z",0.72,187.0575,"",null,"✓",null,0.9117,"[M+Na]+",1000,null,null,"PD_C",3615416,"L-Rhamnose","C6H12O5",164.0685,null,3615416,null,null,"PNNNRSAQSRJVSB-BXKVDMCESA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,4909,95,"0.72_187.0575m/z",0.72,187.0575,"",null,"✓",null,0.9056,"[M+Na]+",1000,null,null,"PD_C",null,"(3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol","C6H12O5",164.0685,null,"3615-41-6","HMDB0000849",25310,"SHZGCJCMOBCMKK-JFNONXLTSA-N","Human Metabolome Database"]
[1,10504,1,"0.72_133.0493m/z",0.72,133.0493,"",null,"✓",null,2.116,"[M+H]+",981,null,null,"PD_C",110941,"Glutaric acid","C5H8O4",132.0423,null,110941,null,null,"JFCQEDHGNNZCLN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,8746,12,"0.74_143.0945n",0.739,"144.1017, 176.1278, 166.0836, 287.1962","[M+H]+, [M+CH3OH+H]+, [M+Na]+, [2M+H]+",143.0945,"✓",null,1.1994,"[M+H]+, [M+CH3OH+H]+, [M+Na]+, [2M+H]+",997,939,null,"PD_A",2756856,"1-Aminocyclohexanecarboxylic acid","C7H13NO2",143.0946,null,2756856,null,null,"WOXWUZCRWJWTRT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,2228,46,"0.74_180.0684m/z",0.739,180.0684,"",null,"✓",null,1.3776,"[M+H-H2O]+",953,null,null,"PD_C",87394556,"1-(3-Chloropyridin-2-yl)piperazine","C9H12ClN3",197.072,null,87394556,null,null,"HLCPXCHNWZGOMT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,5534,44,"0.74_264.0530m/z",0.739,264.053,"",null,"✓",null,1.8342,"[M+CH3OH+H]+",947,null,null,"PD_C",1702983,"2-Chloro-10H-pyridazino[6,1-b]quinazolin-10-one","C11H6ClN3O",231.0199,null,1702983,null,null,"HLPUHRDKWNPCCO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,9844,10,"0.74_236.0540m/z",0.739,236.054,"",null,"✓",null,4.3339,"[M+2Na]2+",982,null,null,"PD_C",1797028557,"6a-Hydroxy-9,10a-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromene-6,8(6aH,10aH)-dione","C23H22O8",426.1315,null,1797028557,null,null,"PALZWWLQIUCKJJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,11519,50,"0.74_144.1330m/z",0.739,144.133,"",null,"✓",null,2.22,"[M+2H]2+",982,null,null,"PD_C",null,"methyl 16-hydroxyhexadecanoate","C17H34O3",286.2508,null,"","HMDB0254562","","AOTMRIXFFOGWDT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9021,69,"0.76_317.0705m/z",0.76,317.0705,"",null,"✓",null,0.7404,"[M+H-2H2O]+",989,null,null,"PD_C",null,"N-{4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}acetamide","C14H16N4O5S",352.0841,null,"","HMDB0255295",160773,"PBSUUNCQTRDFCM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1219,4,"0.81_305.1449m/z",0.806,305.1449,"",null,"✓",null,1.6247,"[M-e]+",988,909,null,"PD_A",15912751,"Triphenyl(propyl)phosphonium cation","C21H22P",305.1459,null,15912751,null,null,"MSXNDXIAUQJHNS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,5656,65,"0.81_112.0367m/z",0.806,112.0367,"",{"$nulls":3},2.0979,"[M+2H]2+",994,null,null,"PD_C",null,"3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile","C14H7FN2",222.0593,null,"","HMDB0245870",90877554,"CYNKRSTZUHCFNR-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4646,50,"0.81_190.9858m/z",0.806,190.9858,"",{"$nulls":3},1.8593,"[M+H-2H2O]+",705,null,null,"PD_D",127264146,"5-(2-Bromoethyl)-2,3-dihydro-1-benzofuran","C10H11BrO",225.9993,null,127264146,null,null,"JRKZQRRYNCMSCB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,3822,44,"0.83_212.1027m/z",0.832,212.1027,"",null,"✓",null,4.5835,"[M+H+Na]2+",988,null,null,"PD_C",0,"Pro-Glu-Arg","C16H28N6O6",400.207,{"$nulls":4},"PULPZRAHVFBVTO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,10985,99,"0.86_111.0551m/z",0.856,111.0551,"",null,"✓",null,0.8637,"[M+H-2H2O]+",999,null,null,"PD_C",383417478,"N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester","C5H10N2O3",146.0691,null,383417478,null,null,"NXZQLRDBZJJVLU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,5046,85,"0.90_244.0921m/z",0.898,244.0921,"",null,"✓",null,2.6821,"[M+H-H2O]+",1000,null,null,"PD_C",286966958,"Gln-Asp","C9H15N3O6",261.0961,null,286966958,null,null,"SSHIXEILTLPAQT-WHFBIAKZSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,10574,17,"0.94_219.0971m/z",0.943,219.0971,"",null,"✓",null,2.1436,"[M+H]+",998,814,null,"PD_A",21064186,"Glu-Ala","C8H14N2O5",218.0903,null,21064186,null,null,"JZDHUJAFXGNDSB-WHFBIAKZSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,10183,51,"0.94_217.1542m/z",0.943,217.1542,"",null,"✓",null,2.469,"[M+CH3OH+H]+",999,null,null,"PD_C",1803607,"Cyclo(alanylleucyl)","C9H16N2O2",184.1212,null,1803607,null,null,"DBJPZCJQDRPOME-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,8720,21,"0.96_117.0428n",0.963,"118.0500, 140.0317","[M+H]+, [M+Na]+",117.0428,"✓",null,1.4804,"[M+H]+, [M+Na]+",999,null,null,"PD_C",null,"(2S)-2-amino-3-oxobutanoic acid","C4H7NO3",117.0426,null,"","HMDB0006454",440033,"SAUCHDKDCUROAO-VKHMYHEASA-N","Human Metabolome Database"]
[1,3082,16,"0.99_155.0813m/z",0.986,155.0813,"",null,"✓",null,1.4783,"[M+H]+",996,970,null,"PD_A",110525569,"4-(1H-Pyrazol-1-yl)butanoic acid","C7H10N2O2",154.0742,null,110525569,null,null,"PQTCGHYOOHMITR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,9419,7,"0.99_166.0860m/z",0.986,166.086,"",null,"✓",null,1.9483,"[M+CH3OH+H]+",996,null,null,"PD_C",59483,"2-Indolinone","C8H7NO",133.0528,null,59483,null,null,"JHFAEUICJHBVHB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,8083,17,"1.01_157.1101n",1.009,158.1174,"[M+H]+",157.1101,"✓",null,1.0068,"[M+H]+",999,887,null,"PD_A",22649372,"1-Aminocyclopentanecarboxylic acid ethyl ester","C8H15NO2",157.1103,null,22649372,null,null,"NLLGKNYQDQBMFW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,5838,11,"1.01_287.0597m/z",1.009,287.0597,"",null,"✓",null,4.4961,"[2M+3H2O+2H]2+",946,null,null,"PD_C",457932977,"N-(3-Chloro-4-fluorophenyl)-4-quinazolinamine","C14H9ClFN3",273.0469,null,457932977,null,null,"ODUHDKRYKFSJAH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,6414,47,"1.01_220.0024m/z",1.009,220.0024,"",{"$nulls":3},3.374,"[2M+3H2O+2H]2+",833,null,null,"PD_D","DTXSID2024793","Chloroneb","C8H8Cl2O2",205.9901,null,"",null,null,"","ToxCast"]
[1,2804,1,"1.03_200.0438m/z",1.031,200.0438,"",null,"✓",null,4.0621,"[M+H-NH3]+",998,null,null,"PD_C",15042010,"5,6-Isopropylidene-L-ascorbic acid","C9H12O6",216.0634,null,15042010,null,null,"POXUQBFHDHCZAD-MHTLYPKNSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,8922,32,"1.03_190.9824m/z",1.031,190.9824,"",{"$nulls":3},1.3686,"[M+H+Na]2+",898,null,null,"PD_D",null,"O,O-diethyl {[(4-chlorobenzenesulfinyl)methyl]sulfanyl}phosphonothioate","C11H16ClO3PS3",357.9688,null,"","HMDB0249643",566410,"LAHNDTNSNGVHPJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10221,70,"1.05_135.0026m/z",1.054,135.0026,"",null,"✓",null,3.0417,"[M+2Na-H]+",999,null,null,"PD_C","DTXSID0047030","D-Lactic acid","C3H6O3",90.0317,null,"",null,null,"JVTAAEKCZFNVCJ-UWTATZPHSA-N","ToxCast"]
[1,12322,64,"1.05_105.0560m/z",1.054,105.056,"",null,"✓",null,0.6354,"[M+H-2H2O]+",997,null,null,"PD_C",18213757,"5-Amino-1-methyl-1H-pyrazole-4-carboxamide","C5H8N4O",140.0698,null,18213757,null,null,"JGSQVTVXGXOSCH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5217,9,"1.07_273.1077m/z",1.071,273.1077,"",null,"✓",null,1.5019,"[M+NH4]+",999,null,null,"PD_C",851901014,"Methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate","C11H13NO6",255.0743,null,851901014,null,null,"NQIZIOGKLJAGSU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,3817,93,"1.09_157.0469m/z",1.092,157.0469,"",{"$nulls":3},1.345,"[M+Na]+",999,null,null,"PD_C",null,"(2S,4R,5S)-5-(hydroxymethyl)oxolane-2,4-diol","C5H10O4",134.0579,null,"533-67-5","HMDB0003224",22833604,"PDWIQYODPROSQH-WISUUJSJSA-N","Human Metabolome Database"]
[1,9366,1,"1.09_437.9728m/z",1.092,437.9728,"",null,"✓",null,2.311,"[M+2Na-H]+",903,null,null,"PD_C",10311849,"Dialifos","C14H17ClNO4PS2",393.0025,null,10311849,null,null,"MUMQYXACQUZOFP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,2124,7,"1.12_175.0032m/z",1.116,175.0032,"",null,"✓",null,0.3266,"[M-e]+",948,null,null,"PD_C",862599471,"Ethyl 2-chlorooxazole-5-carboxylate","C6H6ClNO3",175.0036,null,862599471,null,null,"ZFLDTEIDAGWEEI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,8848,62,"1.14_369.1285m/z",1.14,369.1285,"",null,"✓",null,0.0259,"[M+2Na-H]+",999,null,null,"PD_C",138909123,"3,5,7-Trihydroxy-p-menth-1-en-6-one, 5-tigloyl, 3-acetate","C17H24O6",324.1573,null,138909123,null,null,"NUENJLVLKHHYJS-KOPIJTNESA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,7300,34,"1.14_925.1630m/z",1.14,925.163,"",null,"✓",null,0.5385,"[2M+H]+",793,null,null,"PD_D",null,"5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide","C22H21Cl3N4O",462.0781,null,"158681-13-1","HMDB0015623",104850,"JZCPYUJPEARBJL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3812,4,"1.21_123.0552m/z",1.215,123.0552,"",null,"✓",null,0.6443,"[M+H-H2O]+",997,940,null,"PD_A",4160729,"4-Hydroxy-1,5-dimethyl-1,2-dihydropyrimidin-2-one","C6H8N2O2",140.0586,null,4160729,null,null,"GKMIDMKPBOUSBQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,6375,19,"1.21_187.0574m/z",1.215,187.0574,"",null,"✓",null,1.5681,"[M+Na]+",998,null,null,"PD_C",3615416,"L-Rhamnose","C6H12O5",164.0685,null,3615416,null,null,"PNNNRSAQSRJVSB-BXKVDMCESA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,12220,56,"1.24_145.1220m/z",1.237,145.122,"",null,"✓",null,1.8667,"[M+H-H2O]+",979,null,null,"PD_C",null,"octane-1,3,7-triol","C8H18O3",162.1256,null,"217650-11-8","HMDB0033625",85279741,"NGACGNKKNNNNHK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1031,3,"1.33_86.0600m/z",1.333,86.06,"",null,"✓",null,0.2481,"[M+H-H2O]+",999,null,null,"PD_C",627010,"N-Ethylglycine","C4H9NO2",103.0633,null,627010,null,null,"YPIGGYHFMKJNKV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,4815,15,"1.33_284.0238m/z",1.333,284.0238,"",null,"✓",null,0.5404,"[M+K]+",939,null,null,"PD_C",7461349,"N-Benzyl-4-chlorobenzamide","C14H12ClNO",245.0607,null,7461349,null,null,"LSMWDKIFKGLNSW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,5861,1,"1.33_140.0016m/z",1.333,140.0016,"",null,"✓",null,2.2663,"[M+H+Na]2+",835,null,null,"PD_D",142137982,"3-Chloro-6-methoxy-1-benzothiophene-2-carbohydrazide","C10H9ClN2O2S",256.0073,null,142137982,null,null,"SXPAHRIQWOIDAN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,3201,1,"1.41_125.0188m/z",1.408,125.0188,"",{"$nulls":3},0.8471,"[M+H]+",938,null,null,"PD_C",null,"1-chloro-2-(ethylsulfanyl)ethane","C4H9ClS",124.0113,null,"","HMDB0245069",12733,"GBNVXYXIRHSYEG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4619,50,"1.41_171.0625m/z",1.408,171.0625,"",{"$nulls":3},1.7703,"[2M+Na]+",999,null,null,"PD_C",null,"(2R)-2-hydroxypropanal","C3H6O2",74.0368,null,"3946-09-6","HMDB0006458",439350,"BSABBBMNWQWLLU-GSVOUGTGSA-N","Human Metabolome Database"]
[1,9105,16,"1.43_258.1080m/z",1.433,258.108,"",null,"✓",null,3.7188,"[M+H-NH3]+",1000,null,null,"PD_C",54419931,"Gln-Gln","C10H18N4O5",274.1277,null,54419931,null,null,"LOJYQMFIIJVETK-RITPCOANSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,998,6,"1.48_218.1129m/z",1.484,218.1129,"",null,"✓",null,2.9769,"[M+H]+",997,407,null,"PD_A",16874707,"Gln-Ala","C8H15N3O4",217.1063,null,16874707,null,null,"FAQVCWVVIYYWRR-WHFBIAKZSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,11469,77,"1.48_160.1078m/z",1.484,160.1078,"",null,"✓",null,1.4588,"[2M+NH4]+",1000,null,null,"PD_C","DTXSID1025433","3-Hydroxypropanenitrile","C3H5NO",71.0371,null,"",null,null,"WSGYTJNNHPZFKR-UHFFFAOYSA-N","ToxCast"]
[1,4934,11,"1.53_107.0490m/z",1.527,107.049,"",null,"✓",null,1.1041,"[M+H-H2O]+",998,null,null,"PD_C",488175,"3-Methylcatechol","C7H8O2",124.0524,null,488175,null,null,"PGSWEKYNAOWQDF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7389,75,"1.57_221.0915m/z",1.571,221.0915,"",null,"✓",null,2.6157,"[M+H]+",998,null,null,"PD_C",161171068,"rac-trans-4-Cotininecarboxylic acid","C11H12N2O3",220.0848,null,161171068,null,null,"DEYLVDCFTICBTB-SCZZXKLOSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,12248,81,"1.62_191.0545m/z",1.616,191.0545,"",null,"✓",null,2.0523,"[2M+3H2O+2H]2+",1000,null,null,"PD_C",null,"2H-1,2-benzoxazine-6-carboxylic acid","C9H7NO3",177.0426,null,"","HMDB0249035",21624997,"XNIVKSPSCYJKBL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5159,17,"1.64_343.9933m/z",1.642,343.9933,"",null,"✓",null,2.1056,"[M+Na]+",688,null,null,"PD_D",428471301,"5-Bromo-N,N-diethyl-2-methoxybenzenesulfonamide","C11H16BrNO3S",321.0034,null,428471301,null,null,"OITONLXAEQJJKF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,6551,34,"1.69_132.1034m/z",1.688,132.1034,"",null,"✓",null,4.0475,"[M+2H]2+",997,null,null,"PD_C",null,"8-(3-heptyloxiran-2-yl)octa-4,6-diyn-3-ol","C17H26O2",262.1933,null,"139163-36-3","HMDB0039358",5317635,"WDZQEROINMBCOK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2080,12,"1.77_233.1486m/z",1.77,233.1486,"",null,"✓",null,4.3311,"[M+H]+",999,897,null,"PD_A",13650492,"N-.delta.-BOC-L-Ornithine","C10H20N2O4",232.1423,null,13650492,null,null,"GLZZMUULAVZVTA-ZETCQYMHSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,6186,18,"1.77_131.0581n",1.77,176.0292,"[M+2Na-H]+",131.0581,"✓",null,1.1432,"[M+2Na-H]+",999,null,null,"PD_C",106605,"5-Aminolevulinic acid","C5H9NO3",131.0582,null,106605,null,null,"ZGXJTSGNIOSYLO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,101,11,"1.79_225.0070m/z",1.794,225.007,"",{"$nulls":3},0.3357,"[M+2Na-H]+",797,null,null,"PD_D",1747600,"2-Amino-6-methoxybenzothiazole","C8H8N2OS",180.0357,null,1747600,null,null,"KZHGPDSVHSDCMX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,6036,29,"1.83_132.1045m/z",1.835,132.1045,"",{"$nulls":3},4.548,"[M+2H]2+",992,null,null,"PD_C",null,"(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,8-diol","C17H26O2",262.1933,null,"","HMDB0033957",131751506,"LCHMNLCUPRABCV-CKNIOMRDSA-N","Human Metabolome Database"]
[1,6262,12,"1.92_230.1575m/z",1.92,230.1575,"",null,"✓",null,4.9065,"[M+2Na]2+",996,null,null,"PD_C",null,"(2R)-2-hydroxy-3-(octanoyloxy)propyl 10-methyldodecanoate","C24H46O5",414.3345,null,"","HMDB0092912",131799467,"FNYLJHXCRFTDNS-FOIFJWKZSA-N","Human Metabolome Database"]
[1,4842,41,"1.95_119.0701m/z",1.946,119.0701,"",null,"✓",null,1.281,"[M+H-H2O]+",1000,null,null,"PD_C",null,"pentane-1,2,3,4-tetrol","C5H12O4",136.0736,null,"13046-76-9","HMDB0041486",270738,"FJGNTEKSQVNVTJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1593,81,"2.00_294.1542m/z",1.996,294.1542,"",null,"✓",null,1.2408,"[2M+3H2O+2H]2+",997,null,null,"PD_C",17355098,"Tyr-Val","C14H20N2O4",280.1423,null,17355098,null,null,"OYOQKMOWUDVWCR-RYUDHWBXSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,10899,1,"2.12_235.9970m/z",2.12,235.997,"",null,"✓",null,2.9099,"[M+Na]+",836,400,null,"PD_A",154938,"Carmustine","C5H9Cl2N3O2",213.0072,null,154938,null,null,"DLGOEMSEDOSKAD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,433,73,"2.15_90.0150m/z",2.146,90.015,"",{"$nulls":3},4.1578,"[M+H+Na]2+",948,null,null,"PD_C",19819955,"2-Chlorophenethyl alcohol","C8H9ClO",156.0342,null,19819955,null,null,"IWNHTCBFRSCBQK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,10826,49,"2.15_139.0364m/z",2.146,139.0364,"",{"$nulls":3},1.2072,"[M+Na]+",999,null,null,"PD_C",617356,"Ethyl pyruvate","C5H8O3",116.0473,null,617356,null,null,"XXRCUYVCPSWGCC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,12138,18,"2.15_254.0871n",2.146,"277.0763, 293.0540","[M+Na]+, [M+K]+",254.0871,"✓",null,2.5511,"[M+Na]+, [M+K]+",993,null,null,"PD_C",206983144,"Benzyl 5-methyl-1H-benzimidazol-2-yl sulfide","C15H14N2S",254.0878,null,206983144,null,null,"VPPHIXQVOQZDPP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,1648,3,"2.25_206.1171m/z",2.246,206.1171,"",null,"✓",null,2.3525,"[M+H]+",1000,942,null,"PD_A",80357488,"N-(2,3-Dimethylphenyl)-3-oxobutanamide","C12H15NO2",205.1103,null,80357488,null,null,"JLBRPUWVDHSZKB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,6763,82,"2.42_303.1446m/z",2.425,303.1446,"",null,"✓",null,0.6928,"[M+H-NH3]+",997,null,null,"PD_C",null,"3-{[3-carboxy-3-hydroxy-3-(propan-2-yl)propanoyl]oxy}-4-(trimethylazaniumyl)butanoate","C14H25NO7",319.1631,null,"","HMDB0241792","","AHQTXEXTPHZXTB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3405,30,"2.45_167.0312m/z",2.451,167.0312,"",null,"✓",null,0.9861,"[M+H-H2O]+",989,null,null,"PD_C","DTXSID0047741","Dibenzothiophene","C12H8S",184.0347,null,"",null,null,"IYYZUPMFVPLQIF-UHFFFAOYSA-N","ToxCast"]
[1,12196,47,"2.50_247.1414n",2.503,"230.1381, 248.1486","[M+H-H2O]+, [M+H]+",247.1414,"✓",null,2.2529,"[M+H-H2O]+, [M+H]+",998,null,null,"PD_C",null,"(3S)-3-{[(3R)-3-hydroxybutanoyl]oxy}-4-(trimethylazaniumyl)butanoate","C11H21NO5",247.142,null,"1469900-92-2","HMDB0013127","","UEFRDQSMQXDWTO-BDAKNGLRSA-N","Human Metabolome Database"]
[1,4354,73,"2.60_324.0970m/z",2.604,324.097,"",null,"✓",null,0.443,"[M+2Na-H]+",1000,null,null,"PD_C",null,"11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaene","C18H17NO2",279.1259,null,"548-08-3","HMDB0030264",13186539,"JCTYWRARKVGOBK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4848,76,"2.67_152.0565m/z",2.673,152.0565,"",null,"✓",null,1.2008,"[M+NH4]+",995,null,null,"PD_C",null,"3H-pyrazolo[4,3-d]pyrimidin-3-one","C5H2N4O",134.0229,null,"","HMDB0256955","","DOTPSQVYOBAWPQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12662,1,"2.75_258.1191m/z",2.747,258.1191,"",null,"✓",null,0.8547,"[M+2Na-H]+",1000,null,null,"PD_C",751479444,"L-N5-(1-Imino-3-pentenyl)ornithine","C10H19N3O2",213.1477,null,751479444,null,null,"JUSNBVJTFYDFKR-SGJFDWMWSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,2477,54,"2.93_182.0669m/z",2.928,182.0669,"",null,"✓",null,0.9257,"[M+NH4]+",993,null,null,"PD_C",null,"3-[(propane-1-sulfinyl)sulfanyl]prop-1-ene","C6H12OS2",164.033,null,"136516-42-2","HMDB0032741",20209224,"HGCYYFWMWRCDLT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4977,72,"2.93_163.0863m/z",2.928,163.0863,"",null,"✓",null,2.0405,"[M+H]+",1000,null,null,"PD_C",67333099,"4-(2-Aminoethoxy)benzonitrile","C9H10N2O",162.0793,null,67333099,null,null,"VVUJBFUHEWGKAZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,11980,18,"3.00_180.1016m/z",3.003,180.1016,"",null,"✓",null,1.8083,"[M+H]+",1000,960,null,"PD_A",15099851,"DL-.beta.-Homophenylalanine","C10H13NO2",179.0946,null,15099851,null,null,"OFVBLKINTLPEGH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,1218,59,"3.05_151.0363m/z",3.055,151.0363,"",null,"✓",null,2.2605,"[2M+3H2O+2H]2+",997,null,null,"PD_C",null,"2-carboxybenzen-1-olate","C7H5O3",137.0244,null,"","HMDB0302214","","YGSDEFSMJLZEOE-UHFFFAOYSA-M","Human Metabolome Database"]
[1,1638,20,"3.10_152.0704m/z",3.102,152.0704,"",null,"✓",null,1.4424,"[M+H]+",1000,970,null,"PD_A",619454,"Methyl 4-aminobenzoate","C8H9NO2",151.0633,null,619454,null,null,"LZXXNPOYQCLXRS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,8785,25,"3.20_246.1443m/z",3.2,246.1443,"",{"$nulls":3},2.3011,"[M+NH4]+",1000,null,null,"PD_C",58477853,"N,N'-Diallyl-2,3-dihydroxysuccinamide","C10H16N2O4",228.111,null,58477853,null,null,"ZRKLEAHGBNDKHM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,5652,26,"3.22_665.5711m/z",3.216,665.5711,"",null,"✓",null,0.6063,"[M+H]+",963,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl 18-methylnonadecanoate","C41H76O6",664.5642,null,"","HMDB0300089","","LSBSVXUJLCDYJW-VLLMPHRKSA-N","Human Metabolome Database"]
[1,5678,28,"3.27_275.1093m/z",3.272,275.1093,"",null,"✓",null,2.0596,"[M-e]+",992,null,null,"PD_C",667413389,"4-Allyl-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol","C14H17N3OS",275.1092,null,667413389,null,null,"CFZKYSQSJFABLU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,10094,51,"3.29_263.0742m/z",3.289,263.0742,"",null,"✓",null,2.0476,"[2M+Na]+",999,null,null,"PD_C",null,"2,3,4-trihydroxybutanal","C4H8O4",120.0423,null,"","HMDB0250746",101561,"YTBSYETUWUMLBZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1477,2,"3.33_139.0751m/z",3.334,139.0751,"",null,"✓",null,2.0016,"[M+H]+",998,954,null,"PD_A",1195091,"2-Methoxy-5-methylphenol","C8H10O2",138.0681,null,1195091,null,null,"IFNDEOYXGHGERA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,1702,2,"3.38_111.0990m/z",3.383,111.099,"",{"$nulls":3},0.3061,"[M+H-2H2O]+",994,null,null,"PD_C",null,"2-ethylhexane-1-thiol","C8H18S",146.1129,null,"7341-17-5","HMDB0041477",110968,"UCJMHYXRQZYNNL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3924,78,"3.53_323.1056m/z",3.532,323.1056,"",null,"✓",null,0.5646,"[M+NH4]+",927,null,null,"PD_C",287177100,"4-Chloro-5,7-diphenyl-7H-pyrrolo[2,3-d]pyrimidine","C18H12ClN3",305.072,null,287177100,null,null,"INLZGZMAUAHURP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,905,53,"3.55_185.0804m/z",3.549,185.0804,"",{"$nulls":3},2.447,"[2M+3H2O+2H]2+",997,null,null,"PD_C",null,"naphthalene-2-carboxamide","C11H9NO",171.0684,null,"","HMDB0245248","","JVXXKQIRGQDWOJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9048,30,"3.62_145.0738n",3.619,"168.0630, 184.0366","[M+Na]+, [M+K]+",145.0738,"✓",null,0.4611,"[M+Na]+, [M+K]+",999,null,null,"PD_C",null,"(5S)-5-amino-3-oxohexanoic acid","C6H11NO3",145.0739,null,"19355-90-9","HMDB0012131",440077,"FAASBXNEOGMQHS-BYPYZUCNSA-N","Human Metabolome Database"]
[1,5430,88,"3.64_168.0898n",3.644,"169.0971, 191.0786","[M+H]+, [M+Na]+",168.0898,"✓",null,0.1705,"[M+H]+, [M+Na]+",999,null,null,"PD_C",null,"4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol","C8H12N2O2",168.0899,null,"85-87-0","HMDB0001431",1052,"NHZMQXZHNVQTQA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5059,11,"3.72_185.0780m/z",3.723,185.078,"",{"$nulls":3},0.7799,"[M+NH4]+",999,null,null,"PD_C",null,"6-amino-7H-purine-2,8-diol","C5H5N5O2",167.0443,null,"30377-37-8","HMDB0000401",92268,"XFBOJHLYDJZYSP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5577,94,"3.80_133.0857m/z",3.802,133.0857,"",null,"✓",null,2.5441,"[M+CH3OH+H]+",998,null,null,"PD_C",541479,"3,3-Dimethylacrylic acid","C5H8O2",100.0524,null,541479,null,null,"YYPNJNDODFVZLE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,11525,24,"3.87_226.0949n",3.868,"227.1022, 249.0840","[M+H]+, [M+Na]+",226.0949,"✓",null,2.1199,"[M+H]+, [M+Na]+",999,460,null,"PD_A",261789008,"2,5-Dimethoxy-4-nitrophenethylamine","C10H14N2O4",226.0954,null,261789008,null,null,"ZMUSDZGRRJGRAO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,10719,60,"3.89_100.1120m/z",3.887,100.112,"",{"$nulls":3},0.9002,"[M+H-H2O]+",999,null,null,"PD_C","DTXSID1044431","2-(tert-Butylamino)ethanol","C6H15NO",117.1154,null,"",null,null,"","ToxCast"]
[1,3499,32,"3.93_149.0594m/z",3.929,149.0594,"",null,"✓",null,1.8619,"[M+H-H2O]+",575,776,null,"PD_A",120478,"Ethyl 4-hydroxybenzoate","C9H10O3",166.063,null,120478,null,null,"NUVBSKCKDOMJSU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,7816,57,"3.95_220.1327m/z",3.954,220.1327,"",null,"✓",null,2.7218,"[M+CH3OH+H]+",997,null,null,"PD_C",50882683,"2-(1-Naphthyloxy)ethanamine","C12H13NO",187.0997,null,50882683,null,null,"BRBZLKKWMHCRNZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,9983,28,"4.00_310.0917m/z",3.995,310.0917,"",null,"✓",null,1.4174,"[2M+3H2O+2H]2+",994,null,null,"PD_C",87024597,"2-[(3-Amino-2-oxo-2H-chromen-4-yl)amino]benzoic acid","C16H12N2O4",296.0797,null,87024597,null,null,"FHRZHXVWEHCNLV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,8060,95,"4.09_267.1703m/z",4.094,267.1703,"",null,"✓",null,3.3741,"[M+2Na-H]+",997,null,null,"PD_C",1139179,"(-)-Isolongifolol","C15H26O",222.1984,null,1139179,null,null,"VZJHQHUOVIDRCF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,6748,61,"4.17_100.1120m/z",4.167,100.112,"",null,"✓",null,0.623,"[M+H-H2O]+",999,null,null,"PD_C","DTXSID1044431","2-(tert-Butylamino)ethanol","C6H15NO",117.1154,null,"",null,null,"","ToxCast"]
[1,7069,14,"4.24_176.0700m/z",4.237,176.07,"",null,"✓",null,3.5436,"[M+H]+",1000,878,null,"PD_A",82121059,"7-Methoxyquinolin-4-ol","C10H9NO2",175.0633,null,82121059,null,null,"NQUPXNZWBGZRQX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,7498,43,"4.24_372.1209m/z",4.237,372.1209,"",null,"✓",null,1.3392,"[M-e]+",916,null,null,"PD_C",1228590133,"3,2',4',5',6-Pentamethoxyflavone","C20H20O7",372.1209,null,1228590133,null,null,"ZXWIEOLDGKAQFT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,865,19,"4.26_293.0900m/z",4.262,293.09,"",null,"✓",null,1.3997,"[M+Na]+",993,null,null,"PD_C",433242956,"6-(1-Naphthyl)-5-nitro-2-piperidinone","C15H14N2O3",270.1004,null,433242956,null,null,"VSTQRSGTVPVEOS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,1791,16,"4.29_175.1226m/z",4.286,175.1226,"",null,"✓",null,4.9145,"[M+H-NH3]+",991,887,null,"PD_A",160357880,"1-(3-Pyridinylmethyl)-4-piperidinylamine","C11H17N3",191.1422,null,160357880,null,null,"MSXJQLZTWITCEC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12664,18,"4.31_123.0682n",4.312,106.0649,"",123.0682,null,null,1.7324,"",997,null,null,"PD_C",104949,"p-Anisidine","C7H9NO",123.0684,null,104949,null,null,"BHAAPTBBJKJZER-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,7270,21,"4.34_180.0875m/z",4.336,180.0875,"",null,"✓",null,4.644,"[M+H]+",998,null,null,"PD_C",90777,"2-Amino-2-deoxy-D-glucopyranose","C6H13NO5",179.0794,null,90777,null,null,"MSWZFWKMSRAUBD-IVMDWMLBSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,7654,2,"4.36_118.0649m/z",4.357,118.0649,"",null,"✓",null,1.4587,"[M+H-H2O]+",999,null,null,"PD_C",103811,"2-Phenylacetamide","C8H9NO",135.0684,null,103811,null,null,"LSBDFXRDZJMBSC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,11842,81,"4.37_221.0913m/z",4.374,221.0913,"",null,"✓",null,3.6788,"[M+NH4]+",998,null,null,"PD_C",101382552,"2-Hydroxy-7-methoxyquinoline-3-carbaldehyde","C11H9NO3",203.0582,null,101382552,null,null,"VUKFTGRTRKQOKY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,2751,15,"4.46_133.0758m/z",4.455,133.0758,"",null,"✓",null,1.8233,"[M+H]+",998,888,null,"PD_A",1632833,"1-Methylbenzimidazole","C8H8N2",132.0687,null,1632833,null,null,"FGYADSCZTQOAFK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,11818,1,"4.48_171.0626m/z",4.484,171.0626,"",null,"✓",null,1.0987,"[2M+Na]+",1000,null,null,"PD_C",79094,"Propanoic acid","C3H6O2",74.0368,null,79094,null,null,"XBDQKXXYIPTUBI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,5983,19,"4.54_176.0735m/z",4.538,176.0735,"",null,"✓",null,0.4134,"[M+2H+Na]3+",953,null,null,"PD_C",2058424341,"1-Hydroxy-4-[(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione","C27H29N5O5",503.2169,null,2058424341,null,null,"ZCTHXQVUJKDGDA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,8911,56,"4.58_124.0471m/z",4.584,124.0471,"",null,"✓",null,1.0574,"[M+H-NH3]+",994,null,null,"PD_C",null,"3,4-diethylthiophene","C8H12S",140.066,null,"35686-14-7","HMDB0040236",520753,"KWMRVTDUWMBHRV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9306,3,"4.66_273.6450m/z",4.656,273.645,"",null,"✓",null,4.6816,"[M+H+Na]2+",999,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C24H46NO9P",523.291,null,"89319-60-8","HMDB0240603","","JZWNYZVVZXZRRH-YFKVPUFHSA-N","Human Metabolome Database"]
[1,9043,26,"4.67_442.7558m/z",4.674,442.7558,"",null,"✓",null,0.5714,"[M+H+Na]2+",998,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy]phosphinic acid","C47H76NO11P",861.5156,null,"","HMDB0285135","","SAIUGQZWXFLJET-QFDXDSNZSA-N","Human Metabolome Database"]
[1,10666,60,"4.70_144.0806m/z",4.705,144.0806,"",null,"✓",null,1.6432,"[M-e]+",1000,763,null,"PD_A",33718239,"2-Methylisoquinolin-2-ium cation","C10H10N",144.0813,null,33718239,null,null,"ZONQVNWUCWMRBX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,4915,47,"4.77_268.0745m/z",4.766,268.0745,"",null,"✓",null,1.8947,"[M+H-H2O]+",996,null,null,"PD_C",1095010437,"N-(4-Methylsulphonyl-3-nitrophenyl)piperazine","C11H15N3O4S",285.0783,null,1095010437,null,null,"PXJCLNPAGNIXTJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5408,78,"4.81_212.0915m/z",4.808,212.0915,"",null,"✓",null,1.1499,"[M+NH4]+",1000,null,null,"PD_C",537735,"3-Hydroxy-4-methoxycinnamic acid","C10H10O4",194.0579,null,537735,null,null,"QURCVMIEKCOAJU-HWKANZROSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,682,47,"4.86_251.1386m/z",4.857,251.1386,"",null,"✓",null,1.7869,"[M+NH4]+",1000,null,null,"PD_C",133748262,"1-(4-Ethylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid","C13H15NO3",233.1052,null,133748262,null,null,"DFTUTKZCUVWXKB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,1717,68,"4.96_340.1022m/z",4.957,340.1022,"",null,"✓",null,1.1394,"[M+2H]2+",948,null,null,"PD_C",null,"(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol","C42H30O9",678.189,null,"","HMDB0304750",196402,"KUTVNHOAKHJJFL-ZSIJVUTGSA-N","Human Metabolome Database"]
[1,8248,10,"4.99_182.0751m/z",4.986,182.0751,"",null,"✓",null,2.9533,"[M+NH4]+",998,null,null,"PD_C",14779170,"5-Methyl-1,3-benzothiazol-2-amine","C8H8N2S",164.0408,null,14779170,null,null,"MELAGXOBBSTJPI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,9508,71,"5.07_434.0994m/z",5.068,434.0994,"",null,"✓",null,4.2108,"[M+H-NH3]+",972,null,null,"PD_C",null,"2-(3,4-dihydroxyphenyl)-5-hydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one","C21H22O11",450.1162,null,"38965-51-4","HMDB0029544",13254471,"RAFHNDRXYHOLSH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7261,11,"5.10_217.0916m/z",5.095,217.0916,"",null,"✓",null,3.1401,"[2M+3H2O+2H]2+",1000,null,null,"PD_C",20317253,"5-Amino-1-phenyl-1H-1,2,3-triazole-4-carboxamide","C9H9N5O",203.0807,null,20317253,null,null,"OHURUUSZJHIVTO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,1171,50,"5.18_146.0579n",5.177,"169.0471, 191.0285, 147.0649","[M+Na]+, [M+2Na-H]+, [M+H]+",146.0579,"✓",null,0.3856,"[M+Na]+, [M+2Na-H]+, [M+H]+",999,null,null,"PD_C",1501275,"Pentanedioic acid, monomethyl ester","C6H10O4",146.0579,null,1501275,null,null,"IBMRTYCHDPMBFN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,8951,5,"5.30_184.0600m/z",5.301,184.06,"",null,"✓",null,2.5621,"[M+H]+",996,null,null,"PD_C",80866882,"3-Methoxy-4-nitrobenzenemethanol","C8H9NO4",183.0532,null,80866882,null,null,"AADYWCBPJZAJNU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,3320,86,"5.31_286.0386m/z",5.309,286.0386,"",null,"✓",null,0.3021,"[M+H+Na]2+",900,null,null,"PD_C",null,"{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid","C16H26N2O15P2",548.0808,null,"2147-59-3","HMDB0006354",121966,"ZOSQFDVXNQFKBY-CGAXJHMRSA-N","Human Metabolome Database"]
[1,4729,44,"5.31_343.0485m/z",5.309,343.0485,"",null,"✓",null,2.9651,"[M+H-H2O]+",693,null,null,"PD_D",1187385789,"1-(4-Bromophenylsulfonyl)-4-isobutylpiperazine","C14H21BrN2O2S",360.0507,null,1187385789,null,null,"LARLQVYZLIPIBV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,4310,5,"5.44_625.1527m/z",5.437,625.1527,"",null,"✓",null,0.6068,"[M+H-NH3]+",990,null,null,"PD_C",null,"2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium","C28H33O17",641.1718,null,"39814-18-1","HMDB0038096",74977089,"DBJVUXSMCARDEQ-UHFFFAOYSA-O","Human Metabolome Database"]
[1,10945,4,"5.44_317.1171m/z",5.437,317.1171,"",null,"✓",null,2.5553,"[M+NH4]+",942,null,null,"PD_C",58253,"Chlordiazepoxide","C16H14ClN3O",299.0825,null,58253,null,null,"ANTSCNMPPGJYLG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,8993,87,"5.49_233.0948m/z",5.486,233.0948,"",null,"✓",null,2.582,"[M+H-H2O]+",1000,null,null,"PD_C",90729285,"Thr-Met","C9H18N2O4S",250.0987,null,90729285,null,null,"APIDTRXFGYOLLH-DSYKOEDSSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,4382,24,"5.56_183.1010m/z",5.561,183.101,"",{"$nulls":3},2.1831,"[M+K]+",997,null,null,"PD_C",null,"1-(5-aminopentyl)guanidine","C6H16N4",144.1375,null,"18431-52-2","HMDB0031505",21298950,"XJHFHPPZQVRVHD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4633,99,"5.56_184.0621m/z",5.561,184.0621,"",null,"✓",null,4.8724,"[M+H+Na]2+",999,null,null,"PD_C",13745261,"2'-Hydroxy-3,4,4',5-tetramethoxychalcone","C19H20O6",344.126,null,13745261,null,null,"NHIYSMJCFMKYPL-VMPITWQZSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,9980,7,"5.66_105.0697m/z",5.657,105.0697,"",null,"✓",null,1.3133,"[M+H-H2O]+",998,882,null,"PD_A",89952,"2-Methylbenzenemethanol","C8H10O",122.0732,null,89952,null,null,"XPNGNIFUDRPBFJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,9,16,"5.70_164.0678m/z",5.697,164.0678,"",null,"✓",null,0.9224,"[M-e]+",998,null,null,"PD_C",null,"(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol","C6H12O5",164.0685,null,"154-58-5","HMDB0002712",64960,"MPCAJMNYNOGXPB-SLPGGIOYSA-N","Human Metabolome Database"]
[1,5106,76,"5.75_337.1234m/z",5.748,337.1234,"",{"$nulls":3},2.1949,"[M+H]+",991,null,null,"PD_C",null,"1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}-3-hydroxyazetidine-2-carboxylic acid","C12H20N2O9",336.1169,null,"74235-23-7","HMDB0033927",13751493,"QPIOQLJXMZWNFJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6512,18,"5.84_330.1906m/z",5.839,330.1906,"",null,"✓",null,1.8068,"[M+CH3OH+H]+",997,null,null,"PD_C",1403754539,"(2S,3S,4S)-3,4-Dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one","C15H23NO5",297.1576,null,1403754539,null,null,"PQXBZFLVJGBOAD-VZJVUDMVSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,22,52,"5.92_379.2030m/z",5.924,379.203,"",null,"✓",null,1.3307,"[M+K]+",998,null,null,"PD_C",null,"14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one","C23H32O2",340.2402,null,"","HMDB0254406",275903,"HCFSGRMEEXUOSS-UHFFFAOYSA-N","Human Metabolome Database"]
[1,697,86,"5.94_194.0803n",5.941,"195.0876, 411.1496, 217.0695","[M+H]+, [2M+Na]+, [M+Na]+",194.0803,"✓",null,2.0236,"[M+H]+, [2M+Na]+, [M+Na]+",991,null,null,"PD_C",null,"3-[(3-sulfanylbutan-2-yl)sulfanyl]butan-2-ol","C8H18OS2",194.0799,null,"54957-02-7","HMDB0037295",62090,"PHLKBLKTWMSFGF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8007,83,"5.99_297.0376m/z",5.994,297.0376,"",null,"✓",null,1.0528,"[2M+Na]+",951,null,null,"PD_C",36961645,"2-(2-Chloroethoxy)acetamide","C4H8ClNO2",137.0244,null,36961645,null,null,"KQHRCXCLILUNBX-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,6359,2,"5.99_652.9790m/z",5.994,652.979,"",null,"✓",null,0.8153,"[2M+H]+",823,null,null,"PD_D",null,"5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide","C13H8Cl2N2O4",325.9861,null,"50-65-7","HMDB0015679",4477,"RJMUSRYZPJIFPJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2217,40,"6.14_169.0832m/z",6.139,169.0832,"",{"$nulls":3},0.0873,"[M+NH4]+",999,null,null,"PD_C",3373533,"2-Hydroxy-6-aminopurine","C5H5N5O",151.0494,null,3373533,null,null,"DRAVOWXCEBXPTN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,630,3,"6.24_149.0957m/z",6.24,149.0957,"",null,"✓",null,1.8063,"[M+H-2H2O]+",871,419,null,"PD_A",473723,"cis-Pinonic acid","C10H16O3",184.1099,null,473723,null,null,"SIZDUQQDBXJXLQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,4725,3,"6.26_254.1145m/z",6.262,254.1145,"",null,"✓",null,1.4157,"[M+NH4]+",997,null,null,"PD_C",1671870,"3,6-Di(2-pyridinyl)-1,2,4,5-tetraazine","C12H8N6",236.081,null,1671870,null,null,"JFBIRMIEJBPDTQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,10180,2,"6.29_209.0739m/z",6.29,209.0739,"",{"$nulls":3},2.8167,"[2M+Na]+",591,null,null,"PD_D",null,"(methylamino)methanetriol","C2H7NO3",93.0426,null,"","HMDB0259134","","FYFFGSSZFBZTAH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6302,1,"6.39_114.1277m/z",6.394,114.1277,"",null,"✓",null,0.6256,"[M+H]+",999,952,null,"PD_A",19683911,"rac-(2R,4R)-2,4-Dimethylpiperidine","C7H15N",113.1205,null,19683911,null,null,"QOZOFODNIBQPGN-RNFRBKRXSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,11680,1,"6.39_155.0676m/z",6.394,155.0676,"",null,"✓",null,0.1246,"[M+CH3OH+H]+",1000,null,null,"PD_C",null,"5H-imidazo[4,5-e][1,2,3,4]tetrazine","C3H2N6",122.0341,null,"","HMDB0253424",66601537,"LYHRBIAPWZFXBG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3976,17,"6.44_272.1850m/z",6.442,272.185,"",null,"✓",null,2.6989,"[M+CH3OH+H]+",997,null,null,"PD_C",530085,"Isoetharine","C13H21NO3",239.1521,null,530085,null,null,"HUYWAWARQUIQLE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,2258,93,"6.46_371.2270m/z",6.459,371.227,"",null,"✓",null,3.7311,"[M+2Na]2+",998,null,null,"PD_C",null,"[(2R)-3-[(1E)-hexadec-1-en-1-yloxy]-2-{[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphonic acid","C39H69O8P",696.473,null,"","HMDB0266703","","YPDFPPOHQZRDOJ-GAXMCLCKSA-N","Human Metabolome Database"]
[1,1996,64,"6.57_155.0676m/z",6.565,155.0676,"",{"$nulls":3},2.2096,"[M+Na]+",999,null,null,"PD_C",null,"4,4-dimethoxybutan-2-one","C6H12O3",132.0786,null,"5436-21-5","HMDB0033851",228548,"PJCCSZUMZMCWSX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5008,66,"6.64_261.0054m/z",6.637,261.0054,"",null,"✓",null,4.7569,"[M+H-NH3]+",939,null,null,"PD_C",null,"2-chloro-5-nitro-N-(pyridin-4-yl)benzamide","C12H8ClN3O3",277.0254,null,"","HMDB0246142",2777391,"FRPJSHKMZHWJBE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5352,31,"6.73_193.0467m/z",6.725,193.0467,"",null,"✓",null,1.5856,"[M+H]+",994,null,null,"PD_C",null,"2,4,6-trimethyl-5-nitroso-1,3,5-dithiazinane","C6H12N2OS2",192.0391,null,"114375-58-5","HMDB0031186",54779,"HAKZNKDZKQNRNW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11626,54,"6.75_448.1966m/z",6.747,448.1966,"",null,"✓",null,3.0721,"[M+NH4]+",999,null,null,"PD_C",2103613938,"5a-Hydroxy-4-(4-oxoquinazolin-3(4H)-yl)-2-(propan-2-yl)-4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione","C24H22N4O4",430.1641,null,2103613938,null,null,"NBKVRNRJWWLJKF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,194,28,"6.80_396.0679m/z",6.8,396.0679,"",null,"✓",null,1.1461,"[M+H-NH3]+",995,null,null,"PD_C",null,"4-amino-2',7'-difluoro-3',6'-dihydroxy-5-(methylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one","C21H14F2N2O5",412.0871,null,"","HMDB0250828","","DIJCILWNOLHJCG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,767,38,"6.90_232.1174m/z",6.9,232.1174,"",null,"✓",null,1.3644,"[2M+3H2O+2H]2+",906,null,null,"PD_C",736131014,"D-.beta.-Homotryptophan","C12H14N2O2",218.1055,null,736131014,null,null,"DUVVFMLAHWNDJD-SECBINFHSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,5967,81,"6.93_437.7532m/z",6.928,437.7532,"",null,"✓",null,2.7289,"[M+2Na]2+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-{[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C47H76NO9P",829.5258,null,"","HMDB0284240","","GUXCXEKUDOGLRH-KXIOFUPFSA-N","Human Metabolome Database"]
[1,2615,83,"6.98_183.1008m/z",6.983,183.1008,"",null,"✓",null,0.0911,"[M+2H+Na]3+",961,null,null,"PD_C",1217865003,"(3E,7E,11E,15E)-5,9,13,17,18-Pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid","C28H44O9",524.2985,null,1217865003,null,null,"YKAQENKKQWMYFZ-SLELSECNSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,1926,96,"7.00_137.0959m/z",6.999,137.0959,"",{"$nulls":3},1.0558,"[M+H-2H2O]+",1000,null,null,"PD_C",null,"9-oxononanoic acid","C9H16O3",172.1099,null,"","HMDB0094711","","WLGDDELKYAWBBL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11618,26,"7.03_416.7478m/z",7.03,416.7478,"",null,"✓",null,2.5784,"[M+2Na]2+",987,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C45H74NO8P",787.5152,null,"","HMDB0009687",52924845,"AULXINVNYCXEKZ-SJRRWGJHSA-N","Human Metabolome Database"]
[1,2562,9,"7.08_141.0907m/z",7.082,141.0907,"",{"$nulls":3},2.3797,"[2M+H]+",1000,null,null,"PD_C",null,"(2Z)-but-2-enal","C4H6O",70.0419,null,"","HMDB0303986","","MLUCVPSAIODCQM-IHWYPQMZSA-N","Human Metabolome Database"]
[1,7740,66,"7.15_135.0437m/z",7.146,135.0437,"",{"$nulls":3},1.8934,"[M+H-2H2O]+",996,null,null,"PD_C",null,"5-(1-hydroxyethyl)-2-(hydroxymethyl)-4H-pyran-4-one","C8H10O4",170.0579,null,"131123-57-4","HMDB0038761",131341,"QWSHNEPQDNJHHB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11858,1,"7.25_347.1008m/z",7.246,347.1008,"",null,"✓",null,3.5012,"[M+H]+",995,null,null,"PD_C",19044883,"Oryzalin","C12H18N4O6S",346.0947,null,19044883,null,null,"UNAHYJYOSSSJHH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,2733,62,"7.25_212.0681n",7.252,"251.0307, 257.0391, 447.1255","[M+K]+, [M+2Na-H]+, [2M+Na]+",212.0681,"✓",null,1.5826,"[M+K]+, [M+2Na-H]+, [2M+Na]+",997,null,null,"PD_C",null,"2-hydroxy-3-(2-methoxyphenoxy)propanoic acid","C10H12O5",212.0685,null,"","HMDB0060557",151727,"MXVBBOLVTSAHEX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10665,64,"7.28_448.1965m/z",7.279,448.1965,"",null,"✓",null,2.3995,"[M+Na]+",994,null,null,"PD_C",null,"N-[6-amino-2-(dimethoxymethyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N''-benzyl-N'-cyanoguanidine","C22H27N5O4",425.2063,null,"","HMDB0253818",44134486,"OZHUPJHJQIEDFA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9497,22,"7.37_209.1280m/z",7.367,209.128,"",null,"✓",null,2.132,"[M+NH4]+",998,null,null,"PD_C",6961462,"(Z)-N-(2-Hydroxyethyl)-3-phenylacrylamide","C11H13NO2",191.0946,null,6961462,null,null,"OSCTXCOERRNGLW-SREVYHEPSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,2529,2,"7.42_178.0860m/z",7.424,178.086,"",null,"✓",null,1.6938,"[M+H]+",1000,994,null,"PD_A",27473627,"2-Amino-2,3-dihydro-1H-indene-2-carboxylic acid","C10H11NO2",177.079,null,27473627,null,null,"UHQFXIWMAQOCAN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,10973,1,"7.51_514.0296m/z",7.507,514.0296,"",null,"✓",null,4.7194,"[2M+NH4]+",997,null,null,"PD_C",null,"3-methoxy-4-(sulfooxy)benzoic acid","C8H8O7S",247.9991,null,"71235-86-4","HMDB0041788",382946,"TXRKUXPAEPOCIX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,963,36,"7.53_330.0943m/z",7.53,330.0943,"",null,"✓",null,0.8783,"[M-e]+",998,null,null,"PD_C",null,"3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid","C14H18O9",330.0951,null,"","HMDB0302469","","JYFOSWJYZIVJPO-YGEZULPYSA-N","Human Metabolome Database"]
[1,8579,6,"7.58_188.1043n",7.576,"189.1117, 171.1010","[M+H]+, [M+H-H2O]+",188.1043,"✓",null,3.1023,"[M+H]+, [M+H-H2O]+",999,859,null,"PD_A",27132236,"Dimethyl diethylmalonate","C9H16O4",188.1049,null,27132236,null,null,"AYBLPISRXMEMBV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,10103,2,"7.64_283.1146m/z",7.644,283.1146,"",null,"✓",null,1.176,"[M+H]+",998,959,null,"PD_A",2096108,"2-Aminoadenosine","C10H14N6O4",282.1077,null,2096108,null,null,"ZDTFMPXQUSBYRL-UUOKFMHZSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,8809,99,"7.70_715.3891m/z",7.695,715.3891,"",null,"✓",null,4.5871,"[M+2Na-H]+",804,null,null,"PD_D",null,"[(2R)-3-[(11-methyldodecanoyl)oxy]-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propoxy]phosphonic acid","C36H63O9P",670.421,null,"","HMDB0267417","","YRNGLJPXRQYXST-LZCWNRISSA-N","Human Metabolome Database"]
[1,6426,8,"7.72_393.0801m/z",7.721,393.0801,"",null,"✓",null,0.4605,"[M+CH3OH+H]+",925,null,null,"PD_C",77458016,"Pyraclofos","C14H18ClN2O3PS",360.0464,null,77458016,null,null,"QHGVXILFMXYDRS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,1458,77,"7.76_131.0726m/z",7.765,131.0726,"",null,"✓",null,2.9311,"[M-e]+",1000,null,null,"PD_C",null,"3-phenylpropanenitrile","C9H9N",131.0735,null,"645-59-0","HMDB0034236",12581,"ACRWYXSKEHUQDB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7825,70,"7.83_239.0220m/z",7.834,239.022,"",null,"✓",null,0.1581,"[M+CH3OH+H]+",998,null,null,"PD_C",null,"(2,6-dihydroxyphenyl)oxidanesulfonic acid","C6H6O6S",205.9885,null,"","HMDB0060018",92013661,"XADBYTWTQXSBAF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7236,7,"7.83_879.4461m/z",7.834,879.4461,"",{"$nulls":3},4.742,"[M+K]+",890,null,null,"PD_D",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C44H73O13P",840.4789,null,"","HMDB0269308","","WHNIFHQCASUABB-XNUGEPPESA-N","Human Metabolome Database"]
[1,1457,7,"7.90_519.2205m/z",7.895,519.2205,"",null,"✓",null,0.9264,"[M+Na]+",996,null,null,"PD_C",null,"4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl 2-hydroxy-2-methylbutanoate","C25H36O10",496.2308,null,"1448-23-3","HMDB0035626",3321199,"LZKVXMYVBSNXER-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3207,16,"7.90_271.1146m/z",7.895,271.1146,"",null,"✓",null,2.8377,"[M-e]+",991,null,null,"PD_C",149486000,"N-(5-Methyl-2-pyridinyl)-N'-(2-phenylethyl)thiourea","C15H17N3S",271.1143,null,149486000,null,null,"FTLVKPIQAUANGB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,7418,54,"7.93_231.0896m/z",7.932,231.0896,"",null,"✓",null,2.4541,"[M-e]+",998,null,null,"PD_C",340315244,"3-(2,5-Dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzoic acid","C13H13NO3",231.0895,null,340315244,null,null,"VGMWQYFVGDAXSK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,8249,73,"8.00_201.0517m/z",7.998,201.0517,"",null,"✓",null,2.7203,"[M+2Na]2+",999,null,null,"PD_C",26430319,"(7S,8R,8aS,14aR,14bS)-7,8-Dimethyl-5a,6,7,8,8a,14b-hexahydro-5H-benzo[kl]bis[1,3]dioxolo[4,5-b:4',5'-g]xanthen-5-one","C20H20O6",356.126,null,26430319,null,null,"GMTJIWUFFXGFHH-ZORVSKOQSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,12201,45,"8.00_232.0575m/z",7.998,232.0575,"",null,"✓",null,2.4687,"[M+Na]+",999,null,null,"PD_C",14231459,"[(Phenoxyacetyl)amino]acetic acid","C10H11NO4",209.0688,null,14231459,null,null,"MYTAKEVMLYCYIE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,3155,11,"8.07_448.1970m/z",8.069,448.197,"",null,"✓",null,3.4591,"[M+Na]+",999,null,null,"PD_C",1013101364,"Pyrido[2,3-d]pyrimidin-7(8H)-one, 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxy-3-pyridinyl)-4-methyl-","C22H27N5O4",425.2063,null,1013101364,null,null,"XDLYKKIQACFMJG-IYBDPMFKSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,2662,51,"8.13_375.2611m/z",8.129,375.2611,"",null,"✓",null,1.2778,"[M-e]+",950,null,null,"PD_C",null,"3-[(3,6-dihydroxydodecanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C19H37NO6",375.2621,null,"","HMDB0241294","","MGMUYFPOQPFBCI-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2662,83,"8.13_375.2611m/z",8.129,375.2611,"",null,"✓",null,4.4235,"[M+2H]2+",993,null,null,"PD_C",null,"[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphonic acid","C43H73O8P",748.5043,null,"","HMDB0115047",52929044,"ATCLUEPEJCGHAJ-XZWWLZSZSA-N","Human Metabolome Database"]
[1,11043,34,"8.25_323.0997m/z",8.247,323.0997,"",null,"✓",null,1.757,"[M+Na]+",997,null,null,"PD_C",107254864,"5-Nitro-2-(3-phenylpropylamino)benzoic acid","C16H16N2O4",300.111,null,107254864,null,null,"WBSMIPAMAXNXFS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,1235,87,"8.27_330.2269m/z",8.265,330.2269,"",null,"✓",null,2.0317,"[M+CH3OH+H]+",998,null,null,"PD_C",null,"3-(nona-3,5-dienoyloxy)-4-(trimethylazaniumyl)butanoate","C16H27NO4",297.194,null,"","HMDB0241764","","ZYAOMGFWYYSZCC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4291,88,"8.27_241.1404m/z",8.265,241.1404,"",null,"✓",null,2.1879,"[M+2H+Na]3+",943,null,null,"PD_C",null,"[(2R)-3-{[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphonic acid","C37H63O10P",698.4159,null,"","HMDB0263095","","RQZIERZVSSMUCB-AZNVJDNOSA-N","Human Metabolome Database"]
[1,615,90,"8.38_172.1096n",8.383,"173.1169, 190.1432, 217.0807","[M+H]+, [M+NH4]+, [M+2Na-H]+",172.1096,"✓",null,2.1268,"[M+H]+, [M+NH4]+, [M+2Na-H]+",1000,null,null,"PD_C",null,"butyl 4-oxopentanoate","C9H16O3",172.1099,null,"2052-15-5","HMDB0040165",16331,"ISBWNEKJSSLXOD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2573,10,"8.41_557.1603m/z",8.409,557.1603,"",null,"✓",null,0.1233,"[2M+Na]+",993,null,null,"PD_C",null,"4-amino-1-[4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one","C11H13N3O5",267.0855,null,"","HMDB0252093",405420,"JFIWEPHGRUDAJN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10573,1,"8.41_574.2844m/z",8.409,574.2844,"",null,"✓",null,4.8776,"[2M+NH4]+",997,null,null,"PD_C",19786368,"Pro-Tyr","C14H18N2O4",278.1267,null,19786368,null,null,"OIDKVWTWGDWMHY-RYUDHWBXSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,439,49,"8.48_211.1302m/z",8.475,211.1302,"",null,"✓",null,1.3129,"[M+Na]+",999,null,null,"PD_C",93861315,"(1R,2R,4R)-4-(2-Hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol","C10H20O3",188.1412,null,93861315,null,null,"KANCZQSRUGHECB-NQMVMOMDSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,12135,65,"8.53_288.2163m/z",8.526,288.2163,"",null,"✓",null,2.3265,"[M+NH4]+",994,null,null,"PD_C",1379769977,"2-Dec-9-enylpentanedioic acid","C15H26O4",270.1831,null,1379769977,null,null,"BQDDETQOEIBFGQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,12108,41,"8.56_761.6455m/z",8.563,761.6455,"",null,"✓",null,4.8056,"[M+K]+",879,null,null,"PD_D",null,"(2S)-1-hydroxy-3-[(19-methylicosanoyl)oxy]propan-2-yl 20-methylhenicosanoate","C46H90O5",722.6788,null,"","HMDB0094393",131802775,"YLZPIBWZSLPBOA-SJARJILFSA-N","Human Metabolome Database"]
[1,11655,1,"8.64_213.1093m/z",8.64,213.1093,"",{"$nulls":3},0.4166,"[M+NH4]+",999,null,null,"PD_C",null,"2-amino-7-(2-hydroxyethyl)-6,7-dihydro-1H-purin-6-one","C7H9N5O2",195.0756,null,"","HMDB0247221",105076,"OCAWYYAMQRJCOY-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4406,25,"8.67_217.0468m/z",8.666,217.0468,"",null,"✓",null,3.106,"[M-e]+",716,null,null,"PD_D",111831891,"N-(2-Bromo-2-propenyl)cyclohexanamine","C9H16BrN",217.0466,null,111831891,null,null,"YFNVYDSHFJBZMS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,6593,34,"8.69_312.2165m/z",8.692,312.2165,"",null,"✓",null,0.0906,"[M+2Na]2+",968,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(12-methyltridecanoyl)oxy]propyl (10E,12Z)-9-oxooctadeca-10,12-dienoate","C35H62O6",578.4546,null,"","HMDB0298828","","QEJYWELMFWADFR-YKIKTVJCSA-N","Human Metabolome Database"]
[1,11254,23,"8.72_277.0943m/z",8.718,277.0943,"",null,"✓",null,0.7267,"[2M+3H2O+2H]2+",948,null,null,"PD_C",100763802,"4-Chloro-6-(4-propylphenoxy)-2-pyrimidinylamine","C13H14ClN3O",263.0825,null,100763802,null,null,"UCVYHUDBTYHXKP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,621,5,"8.75_137.1300m/z",8.745,137.13,"",{"$nulls":3},0.2145,"[M+Na]+",996,null,null,"PD_C",null,"2-methylheptane","C8H18",114.1409,null,"","HMDB0061915",11594,"JVSWJIKNEAIKJW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5238,10,"8.80_402.3000m/z",8.796,402.3,"",null,"✓",null,0.5537,"[M+H-2H2O]+",995,null,null,"PD_C",null,"3-({8-[3-(octa-2,5-dien-1-yl)oxiran-2-yl]octanoyl}oxy)-4-(trimethylazaniumyl)butanoate","C25H43NO5",437.3141,null,"","HMDB0241889","","NFDSDDXSXIEBKH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,585,52,"8.84_293.1372m/z",8.839,293.1372,"",null,"✓",null,4.0657,"[M+H]+",995,503,null,"PD_A",93159887,"2-[2-(3,4-Dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one","C16H20O5",292.1311,null,93159887,null,null,"HEURTYMJWQPWNN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,5356,4,"8.85_786.4086m/z",8.846,786.4086,"",null,"✓",null,0.8756,"[M-e]+",987,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(10-methylundecanoyl)oxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C36H68O14P2",786.4084,null,"","HMDB0274843","","NOGUCQSTAPGBSR-OPPXGVEVSA-N","Human Metabolome Database"]
[1,11487,6,"8.90_189.0789n",8.896,"190.0860, 172.0753, 212.0682, 234.0494, 228.0414","[M+H]+, [M+H-H2O]+, [M+Na]+, [M+2Na-H]+, [M+K]+",189.0789,"✓",null,0.2326,"[M+H]+, [M+H-H2O]+, [M+Na]+, [M+2Na-H]+, [M+K]+",999,982,null,"PD_A",830966,"1H-Indole-3-propanoic acid","C11H11NO2",189.079,null,830966,null,null,"GOLXRNDWAUTYKT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,4648,80,"8.90_357.1051m/z",8.896,357.1051,"",null,"✓",null,1.6853,"[2M+Na]+",1000,null,null,"PD_C",80866768,"3-Methyl-2-nitrobenzenemethanol","C8H9NO3",167.0582,null,80866768,null,null,"NELPTBUSFQMYOB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,9675,95,"8.90_954.4678m/z",8.896,954.4678,"",{"$nulls":3},4.6817,"[M+H-NH3]+",976,null,null,"PD_C",null,"{[(1R,3S)-3-({[(2R)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C45H80O18P2",970.482,null,"","HMDB0279404","","FVIXTDFAONZBIP-SORDLIEJSA-N","Human Metabolome Database"]
[1,10837,3,"9.00_253.0817m/z",8.998,253.0817,"",null,"✓",null,0.8972,"[M+H]+",998,921,null,"PD_A",7512778,"Glycine, N-(4-nitrobenzoyl)-, ethyl ester","C11H12N2O5",252.0746,null,7512778,null,null,"FGQTXDKZTAZFRS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,4075,1,"9.00_297.0805m/z",8.998,297.0805,"",null,"✓",null,1.5588,"[M+CH3OH+H]+",955,null,null,"PD_C",404513,"N-(4-Chlorophenyl)-N'-(4-fluorophenyl)urea","C13H10ClFN2O",264.0466,null,404513,null,null,"MMAPXNAETQDQNW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,8936,98,"9.00_167.0853m/z",8.998,167.0853,"",null,"✓",null,3.1137,"[M+NH4]+",996,null,null,"PD_C",null,"(2S)-2-amino-4-(methylsulfanyl)butanoic acid","C5H11NO2S",149.051,null,"63-68-3","HMDB0000696",6137,"FFEARJCKVFRZRR-BYPYZUCNSA-N","Human Metabolome Database"]
[1,10540,25,"9.00_876.4528m/z",8.998,876.4528,"",{"$nulls":3},1.7691,"[2M+3H2O+2H]2+",756,null,null,"PD_D",null,"[(2S)-3-({[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C42H72O14P2",862.4397,null,"","HMDB0272462","","DOQPYUDRQZORDH-OEDVTZHASA-N","Human Metabolome Database"]
[1,6811,78,"9.02_519.2240m/z",9.022,519.224,"",null,"✓",null,3.3262,"[M+2Na]2+",949,null,null,"PD_C",null,"{[(1R,3S)-3-({[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C47H78O18P2",992.4663,null,"","HMDB0279319","","UJPZLAHBMSPTJR-NABFLALRSA-N","Human Metabolome Database"]
[1,6421,70,"9.07_799.3900m/z",9.072,799.39,"",{"$nulls":3},1.4632,"[2M+Na]+",999,null,null,"PD_C",155861248,"3-Isopropyl 5-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate","C21H28N2O5",388.1998,null,155861248,null,null,"GUJDTMSUOZMUQI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,4373,75,"9.14_444.3107m/z",9.138,444.3107,"",null,"✓",null,0.3137,"[M+H]+",995,null,null,"PD_C",null,"3-(4-hydroxyphenyl)-2-(octadeca-9,12-dienamido)propanoic acid","C27H41NO4",443.3036,null,"","HMDB0241987",78420007,"KKUHRHHCDFHCIB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3895,24,"9.21_288.2167m/z",9.205,288.2167,"",null,"✓",null,0.9895,"[M+CH3OH+H]+",999,null,null,"PD_C",106983362,"N-Decanoyl-DL-homoserine lactone","C14H25NO3",255.1834,null,106983362,null,null,"TZWZKDULKILUPV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,10453,28,"9.25_150.0677n",9.25,"173.0569, 195.0388","[M+Na]+, [M+2Na-H]+",150.0677,"✓",null,2.3625,"[M+Na]+, [M+2Na-H]+",999,null,null,"PD_C",619045,"3,4-Dimethylbenzoic acid","C9H10O2",150.0681,null,619045,null,null,"OPVAJFQBSDUNQA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,8965,1,"9.32_533.2399m/z",9.32,533.2399,"",null,"✓",null,3.2508,"[M+H]+",996,969,null,"PD_A",81543046,"Austalide D","C28H36O10",532.2308,null,81543046,null,null,"WDGSJYYXVXQQHP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,8901,3,"9.37_360.1316n",9.37,"361.1389, 383.1208","[M+H]+, [M+Na]+",360.1316,"✓",null,1.4058,"[M+H]+, [M+Na]+",996,null,null,"PD_C",null,"2-amino-3-[2'-(2-amino-2-carboxyethyl)-5,5'-dihydroxy-[1,1'-biphenyl]-2-yl]propanoic acid","C18H20N2O6",360.1321,null,"","HMDB0245354",76479645,"OATISRNHOQFGBN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12518,4,"9.43_505.1381m/z",9.434,505.1381,"",null,"✓",null,2.3563,"[2M+Na]+",999,null,null,"PD_C",5725917,"7-Ethoxyresorufin","C14H11NO3",241.0739,null,5725917,null,null,"CRCWUBLTFGOMDD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,2368,7,"9.46_241.0964m/z",9.464,241.0964,"",null,"✓",null,3.1712,"[M+H]+",999,847,null,"PD_A",250721927,"Ethyl (2Z)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate","C14H12N2O2",240.0899,null,250721927,null,null,"XDRLIASMKGKPDX-YFHOEESVSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12739,19,"9.49_322.0990m/z",9.487,322.099,"",null,"✓",null,1.1094,"[M+H]+",999,null,null,"PD_C",null,"2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,4,5,6,7,8-hexahydropteridin-4-one","C9H15N5O8",321.0921,null,"","HMDB0012143",440597,"XWORXFNMQCQKKK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5406,58,"9.57_356.1098m/z",9.568,356.1098,"",null,"✓",null,1.2223,"[M-e]+",999,null,null,"PD_C",null,"(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate","C16H20O9",356.1107,null,"","HMDB0302219","","ADHNTNYEJYJUCU-ZSJFXSENSA-N","Human Metabolome Database"]
[1,8489,13,"9.59_151.0751m/z",9.595,151.0751,"",null,"✓",null,1.7723,"[M+H]+",999,931,null,"PD_A",619647,"4-Ethylbenzoic acid","C9H10O2",150.0681,null,619647,null,null,"ZQVKTHRQIXSMGY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,5485,99,"9.64_160.1098n",9.644,"183.0990, 205.0808, 143.1065","[M+Na]+, [M+2Na-H]+, [M+H-H2O]+",160.1098,"✓",null,1.0111,"[M+Na]+, [M+2Na-H]+, [M+H-H2O]+",999,null,null,"PD_C",null,"2-ethyl-6-hydroxyhexanoic acid","C8H16O3",160.1099,null,"","HMDB0245116",17867498,"VGKURASSSAVYQK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7214,76,"9.72_425.7519m/z",9.717,425.7519,"",null,"✓",null,0.406,"[M+2Na]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy]phosphinic acid","C45H76NO9P",805.5258,null,"","HMDB0262245","","GNUVJLWUNJEBKH-VUNISCJJSA-N","Human Metabolome Database"]
[1,1310,1,"9.74_475.2126m/z",9.742,475.2126,"",null,"✓",null,0.7507,"[M+H]+",962,926,null,"PD_A",139755832,"Sildenafil","C22H30N6O4S",474.2049,null,139755832,null,null,"BNRNXUUZRGQAQC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,10987,42,"9.81_285.1093m/z",9.813,285.1093,"",null,"✓",null,4.4502,"[M+H+Na]2+",907,null,null,"PD_C",1246085960,"2-[7-Acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid","C27H35ClN4O6",546.2245,null,1246085960,null,null,"PHSKBYXSIKEPBQ-HMSDUJDUSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,10337,29,"9.86_242.1144m/z",9.863,242.1144,"",null,"✓",null,2.1269,"[M-e]+",998,null,null,"PD_C",2061275236,"3-(2,4,5-Trimethoxyphenyl)propane-1,2-diol","C12H18O5",242.1154,null,2061275236,null,null,"ZCULGWNUIVXSFU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,11517,89,"9.86_314.2321m/z",9.863,314.2321,"",null,"✓",null,4.3268,"[M+H+Na]2+",958,null,null,"PD_C",null,"(2S)-1-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propan-2-yl tetradecanoate","C37H64O6",604.4703,null,"","HMDB0295026","","GDXZMGXJEBMJPA-UAJHRRNDSA-N","Human Metabolome Database"]
[1,2540,32,"9.94_312.2163m/z",9.939,312.2163,"",null,"✓",null,0.7614,"[M+2Na]2+",958,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl (10E,12Z)-9-oxooctadeca-10,12-dienoate","C35H62O6",578.4546,null,"","HMDB0298826","","WGZJSVOOXIGVTP-YKIKTVJCSA-N","Human Metabolome Database"]
[1,21,3,"9.98_327.0938m/z",9.98,327.0938,"",null,"✓",null,3.5634,"[M+2Na-H]+",993,null,null,"PD_C",145295029,"Thr-Tyr","C13H18N2O5",282.1216,null,145295029,null,null,"WCRFXRIWBFRZBR-ONOSFVFSSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,3664,4,"9.98_477.1725m/z",9.98,477.1725,"",null,"✓",null,2.2062,"[M+NH4]+",979,null,null,"PD_C",null,"6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one","C19H25NO12",459.1377,null,"396714-64-0","HMDB0037551",22297200,"UQUJYJFBLXCVJV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1057,88,"10.03_243.0620m/z",10.027,243.062,"",null,"✓",null,3.5084,"[M+Na]+",999,null,null,"PD_C",720676540,"4-Ethoxy-6-methoxycoumarin","C12H12O4",220.0736,null,720676540,null,null,"FYBUBXWSAKPMFF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,12307,18,"10.15_295.0571m/z",10.147,295.0571,"",null,"✓",null,2.1655,"[M+Na]+",996,null,null,"PD_C",23452053,"Alternariol monomethylether","C15H12O5",272.0685,null,23452053,null,null,"LCSDQFNUYFTXMT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,54,36,"10.20_320.0911m/z",10.196,320.0911,"",null,"✓",null,0.0341,"[M+H-H2O]+",997,null,null,"PD_C",null,"2-amino-4-({1-[(1-carboxy-2-hydroxyethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)butanoic acid","C11H19N3O7S",337.0944,null,"144331-30-6","HMDB0039733",22723545,"QWHVIVGONDEFNH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10547,32,"10.20_291.0729m/z",10.196,291.0729,"",null,"✓",null,3.4593,"[M+H-H2O]+",998,null,null,"PD_C",null,"2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]hept-6-ynamide","C15H11F3N2O2",308.0773,null,"","HMDB0257829",54097993,"MYMWDZLPEPMSCN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5541,64,"10.27_308.0697m/z",10.269,308.0697,"",null,"✓",null,4.7806,"[M+K]+",997,null,null,"PD_C",21528314,"2-[4-(Dimethylamino)benzoyl]benzoic acid","C16H15NO3",269.1052,null,21528314,null,null,"KAWOFQZCZFQCSH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,2536,2,"10.28_940.5261n",10.278,"482.2613, 493.2522","[M+H+Na]2+, [M+2Na]2+",940.5261,"✓",null,1.3521,"[M+H+Na]2+, [M+2Na]2+",991,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C48H81N2O12PS",940.5248,null,"","HMDB0284685","","OWQDCEIEVUOQQZ-SXUPQOMUSA-N","Human Metabolome Database"]
[1,9471,2,"10.33_557.1492m/z",10.33,557.1492,"",null,"✓",null,0.0583,"[M+K]+",969,null,null,"PD_C",null,"2-{2-[4-carboxy-2-(3-carboxy-2-acetamidopropanamido)butanamido]-3-methylbutanamido}butanedioic acid","C20H30N4O12",518.186,null,"","HMDB0247772",22328378,"KUXLVFFUSZCVHJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3341,10,"10.38_313.2249n",10.382,"314.2322, 336.2140","[M+H]+, [M+Na]+",313.2249,"✓",null,1.3144,"[M+H]+, [M+Na]+",998,null,null,"PD_C",null,"3-(dec-8-enoyloxy)-4-(trimethylazaniumyl)butanoate","C17H31NO4",313.2253,null,"","HMDB0241073","","ZMKMBGRJEJAZHN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,730,11,"10.44_183.1352m/z",10.444,183.1352,"",null,"✓",null,2.0764,"[M+Na]+",999,null,null,"PD_C",null,"1,1-dimethoxyheptane","C9H20O2",160.1463,null,"10032-05-0","HMDB0040432",61453,"BBMCNYFBAIUERL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10942,34,"10.54_275.1248m/z",10.535,275.1248,"",null,"✓",null,2.2619,"[2M+Na]+",1000,null,null,"PD_C",1193551,"2-Methyl-1,3-cyclohexanedione","C7H10O2",126.0681,null,1193551,null,null,"VSGJHHIAMHUZKF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,4757,33,"10.56_260.0969m/z",10.563,260.0969,"",{"$nulls":3},0.6105,"[M+2H]2+",960,null,null,"PD_C",null,"5-hydroxy-8-(3-hydroxy-3-methylbutyl)-3-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one","C26H30O11",518.1788,null,"","HMDB0034813",131751626,"TXTMNYOFDDIPOC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6584,41,"10.59_305.1263m/z",10.589,305.1263,"",null,"✓",null,0.8819,"[M+Na]+",993,null,null,"PD_C",5469943,"N1,N3-Bis(4-methylphenyl)malonamide","C17H18N2O2",282.1368,null,5469943,null,null,"CIGKFIJIRVGTGE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,3156,8,"10.62_203.1233m/z",10.615,203.1233,"",{"$nulls":3},2.2062,"[M+2H]2+",969,null,null,"PD_C",674796293,"Enalaprilat tert-butyl ester","C22H32N2O5",404.2311,null,674796293,null,null,"QNFBUHZOXLSHBK-SZMVWBNQSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8344,63,"10.69_332.2296m/z",10.69,332.2296,"",{"$nulls":3},4.4235,"[2M+3H2O+2H]2+",1000,null,null,"PD_C",null,"(5Z,8Z,11Z)-13-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}trideca-5,8,11-trienoic acid","C20H30O3",318.2195,null,"","HMDB0010205",16061088,"RGZIXZYRGZWDMI-QXBXTPPVSA-N","Human Metabolome Database"]
[1,809,3,"10.74_349.1042m/z",10.741,349.1042,"",null,"✓",null,1.617,"[M+H-NH3]+, [M+K]+",999,null,null,"PD_C",0,"(R,S)-N-Nitrosoanatabine N-.beta.-D-glucuronide","C16H19N3O7",365.1223,{"$nulls":4},"ZSTVXHPHMHRXKW-XRPMQRQJSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,2110,52,"10.74_285.1568m/z",10.741,285.1568,"",null,"✓",null,2.0309,"[M+Na]+",993,null,null,"PD_C",844900421,"N-(2-Methoxyphenyl)-N'-(2-methylcyclohexyl)urea","C15H22N2O2",262.1681,null,844900421,null,null,"GUCYJTFAYNKTRQ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,7371,4,"10.79_364.2245n",10.793,"347.2212, 365.2318, 329.2105","[M+H-H2O]+, [M+H]+, [M+H-2H2O]+",364.2245,"✓",null,1.4264,"[M+H-H2O]+, [M+H]+, [M+H-2H2O]+",997,876,null,"PD_A",0,"3.beta.,5.beta.-Tetrahydrocortisone","C21H32O5",364.225,{"$nulls":4},"SYGWGHVTLUBCEM-KDFRZGAJSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,6625,1,"10.85_331.2044m/z",10.846,331.2044,"",null,"✓",null,3.5195,"[M+H-H2O]+",992,758,null,"PD_A",153559490,"Bexarotene","C24H28O2",348.2089,null,153559490,null,null,"NAVMQTYZDKMPEU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,9491,3,"10.85_633.2564m/z",10.846,633.2564,"",null,"✓",null,3.448,"[M+H-H2O]+",998,null,null,"PD_C",210046596,"[(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,10,11-Pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate","C32H42O14",650.2575,null,210046596,null,null,"OFUTZNNUWRTXHO-RQGSMOOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,5094,1,"10.90_539.2832m/z",10.896,539.2832,"",null,"✓",null,3.755,"[M+CH3OH+H]+",996,null,null,"PD_C",77710646,"11.alpha.-Hydroxyprogesterone .beta.-D-glucuronide","C27H38O9",506.2516,null,77710646,null,null,"WVTMNZAPPOMZST-RKCIHFDFSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,642,29,"10.95_383.1673m/z",10.948,383.1673,"",null,"✓",null,3.4876,"[M+H-NH3]+",989,null,null,"PD_C",185629225,"3-Fluoro-4-[[2-hydroxy-2-(1,1,4,4-tetramethyltetralin-6-yl)acetyl]amino]benzoic acid","C23H26FNO4",399.1846,null,185629225,null,null,"AANFHDFOMFRLLR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,10752,35,"11.00_663.2670m/z",11.001,663.267,"",null,"✓",null,1.5127,"[M+NH4]+",994,null,null,"PD_C",null,"N'-(1-{4-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}ethylidene)benzohydrazide","C34H35N3O10",645.2322,null,"","HMDB0260046",424364,"FBTUMDXHSRTGRV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10466,95,"11.07_328.2477m/z",11.071,328.2477,"",null,"✓",null,0.3995,"[M+2Na]2+",969,null,null,"PD_C",null,"(2S)-2-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propyl tridecanoate","C37H70O6",610.5172,null,"","HMDB0071941",131778743,"WRZZQQHAQHRTTG-DNKZHYAASA-N","Human Metabolome Database"]
[1,9907,90,"11.10_384.1709m/z",11.096,384.1709,"",{"$nulls":3},0.6494,"[2M+NH4]+",991,null,null,"PD_C",null,"3H-phenoxazine","C12H9NO",183.0684,null,"","HMDB0246271",23120633,"MOLUAYHPIDORGD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,218,1,"11.22_563.2466m/z",11.222,563.2466,"",null,"✓",null,0.2725,"[M+K]+",997,null,null,"PD_C",null,"2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl dodecanoate","C24H44O12",524.2833,null,"","HMDB0258550",78387808,"GCSPRLPXTPMSTL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,806,16,"11.35_359.0959m/z",11.346,359.0959,"",null,"✓",null,0.5128,"[M+H-H2O]+",998,null,null,"PD_C",325715024,"Indiplon","C20H16N4O2S",376.0994,null,325715024,null,null,"CBIAWPMZSFFRGN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,11531,77,"11.35_345.1216m/z",11.346,345.1216,"",null,"✓",null,1.3925,"[M+K]+",997,null,null,"PD_C",38184713,"N-Acetylphenylalanylvaline","C16H22N2O4",306.158,null,38184713,null,null,"PAZRNFHBUAVIRN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,6830,4,"11.37_543.1160m/z",11.372,543.116,"",{"$nulls":3},4.6892,"[2M+H]+",834,null,null,"PD_D",17780722,"Clorgyline","C13H15Cl2NO",271.0531,null,17780722,null,null,"BTFHLQRNAMSNLC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5934,59,"11.48_424.0970m/z",11.476,424.097,"",{"$nulls":3},1.536,"[M+2Na]2+",979,null,null,"PD_C",null,"3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one","C34H42O22",802.2168,null,"17331-29-2","HMDB0029480",12302037,"GFXVHGLRIICEQY-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5966,2,"11.50_387.2137m/z",11.501,387.2137,"",null,"✓",null,1.3309,"[M+Na]+",999,914,null,"PD_A",1260151663,"[(3aR,4S,7aR)-5-[(2S)-5-Hydroxypentan-2-yl]-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate","C21H32O5",364.225,null,1260151663,null,null,"RHNRTKTXTFENOC-NOODHYSNSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,2030,1,"11.55_592.3197n",11.546,"593.3269, 615.3089","[M+H]+, [M+Na]+",592.3197,"✓",null,4.5531,"[M+H]+, [M+Na]+",995,null,null,"PD_C",null,"ethoxy(9-{[5-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanamido)pentyl]carbamoyl}nonyl)phosphinoyl fluoride","C27H50FN4O5PS",592.3224,null,"","HMDB0252476",24762158,"ZIFSFLGSUTZFCP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3680,87,"11.57_313.1316m/z",11.567,313.1316,"",null,"✓",null,1.7623,"[M+Na]+",995,null,null,"PD_C",110146059,"4-[Bis(4-aminophenyl)methyl]phenol","C19H18N2O",290.1419,null,110146059,null,null,"DIPSNXHWDKBKKB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,10045,40,"11.57_433.1412m/z",11.567,433.1412,"",null,"✓",null,0.0889,"[M+H-H2O]+",939,null,null,"PD_C",null,"3-formyl-2a,7-dihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-4,6-dihydroxy-2-methylbenzoate","C23H27ClO7",450.1445,null,"298702-67-7","HMDB0035067",85116077,"QXPGYRDUXBYJHG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6708,17,"11.66_261.1455m/z",11.662,261.1455,"",null,"✓",null,3.7154,"[M+H]+",999,null,null,"PD_C",42516530,"Ile-Glu","C11H20N2O5",260.1372,null,42516530,null,null,"KTGFOCFYOZQVRJ-ACLDMZEESA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,994,33,"11.71_271.0936m/z",11.712,271.0936,"",{"$nulls":3},0.8094,"[2M+H]+",997,null,null,"PD_C",null,"1H-1,2,3-benzotriazol-1-ol","C6H5N3O",135.0433,null,"","HMDB0243899",75771,"ASOKPJOREAFHNY-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2215,6,"11.71_470.1171m/z",11.712,470.1171,"",null,"✓",null,0.2003,"[2M+3H2O+2H]2+",970,null,null,"PD_C",29984416,"14-O-Acetyldaunomycinone","C23H20O10",456.1056,null,29984416,null,null,"HKNGLRVIYRYQHU-MYODQAERSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,10356,85,"11.74_489.1454m/z",11.737,489.1454,"",null,"✓",null,3.5558,"[2M+H]+",988,null,null,"PD_C",743441885,"1-[(3-Fluorophenyl)sulfonyl]piperazine","C10H13FN2O2S",244.0682,null,743441885,null,null,"FXEGQMAUJUTMRH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,12022,76,"11.76_375.2138m/z",11.761,375.2138,"",null,"✓",null,1.0516,"[M+Na]+",991,null,null,"PD_C",64072895,".DELTA.12-Prostaglandin D2","C20H32O5",352.225,null,64072895,null,null,"OBTVQKDILGZFPY-WBYUMCMISA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,895,12,"11.81_219.1739m/z",11.81,219.1739,"",null,"✓",null,2.0776,"[M+H]+",999,836,null,"PD_A",4674504,"Nootkatone","C15H22O",218.1671,null,4674504,null,null,"WTOYNNBCKUYIKC-JMSVASOKSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8077,98,"11.84_355.0796m/z",11.835,355.0796,"",null,"✓",null,1.8073,"[M+K]+",997,null,null,"PD_C",null,"4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one","C14H20O8",316.1158,null,"","HMDB0302801",3084796,"VTVARPTUBCBNJX-WJTVCTBASA-N","Human Metabolome Database"]
[1,9853,36,"11.88_263.0935m/z",11.884,263.0935,"",null,"✓",null,1.6633,"[M+2Na-H]+",996,null,null,"PD_C",149669432,"5-Fluoro-3-(piperidin-4-yl)-1H-indole","C13H15FN2",218.1219,null,149669432,null,null,"VQFAITGIMWXQQK-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,5380,64,"11.96_147.0804m/z",11.962,147.0804,"",null,"✓",null,0.2726,"[M+H-H2O]+",1000,678,null,"PD_A",490915,"Thymoquinone","C10H12O2",164.0837,null,490915,null,null,"KEQHJBNSCLWCAE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,1861,56,"12.01_359.3263m/z",12.014,359.3263,"",null,"✓",null,3.7777,"[M+2H+Na]3+",996,null,null,"PD_C",null,"(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(icosanoyloxy)propyl (15Z)-tetracos-15-enoate","C69H128O6",1052.9711,null,"","HMDB0046007",131756969,"KJBGCOIDNGQAJB-OLUZHVHFSA-N","Human Metabolome Database"]
[1,6904,94,"12.06_417.1792m/z",12.064,417.1792,"",null,"✓",null,1.5273,"[2M+Na]+",1000,null,null,"PD_C",21125224,"(1-Benzyl-1H-imidazol-2-yl)acetonitrile","C12H11N3",197.0953,null,21125224,null,null,"BMZHQSYXCWLVBE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,25,21,"12.09_244.1666n",12.09,"227.1633, 267.1561","[M+H-H2O]+, [M+Na]+",244.1666,"✓",null,3.5172,"[M+H-H2O]+, [M+Na]+",999,null,null,"PD_C","DTXSID9021683","Tridecanedioic acid","C13H24O4",244.1675,null,"",null,null,"","ToxCast"]
[1,11046,3,"12.12_355.1726m/z",12.116,355.1726,"",null,"✓",null,0.3543,"[M+H]+",999,984,null,"PD_A",175865608,"Valganciclovir","C14H22N6O5",354.1652,null,175865608,null,null,"WPVFJKSGQUFQAP-GKAPJAKFSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,5470,20,"12.12_415.1524m/z",12.116,415.1524,"",null,"✓",null,1.6018,"[M+K]+",998,null,null,"PD_C",2108816802,"2-(Hydroxymethyl)-2,4a,7,10b-tetramethyl-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,7H-[1]benzoxireno[3,4-f]pyrano[2,3-b]chromene-9,11(3H,8H)-dione","C21H28O6",376.1886,null,2108816802,null,null,"WQOKQNWHPRUKFG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,5512,1,"12.19_849.8298m/z",12.194,849.8298,"",null,"✓",null,3.3442,"[M+H]+",987,null,null,"PD_C",null,"(2R)-1-(octadecyloxy)-3-(tetradecanoyloxy)propan-2-yl icosanoate","C55H108O5",848.8197,null,"","HMDB0042210",131753352,"ILCVAZRHTOHDBR-IONAWPRUSA-N","Human Metabolome Database"]
[1,7889,64,"12.24_294.1117m/z",12.244,294.1117,"",null,"✓",null,4.3816,"[M+H-NH3]+",995,null,null,"PD_C",56106979,"[3-Nitro-4-(1-piperidinyl)phenyl](phenyl)methanone","C18H18N2O3",310.1317,null,56106979,null,null,"ZMTXSKUYSYBJSE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,946,3,"12.27_341.2105m/z",12.27,341.2105,"",null,"✓",null,1.8469,"[M+H]+",997,null,null,"PD_C",1243583858,"2-[2-(4-Heptylphenyl)ethyl]-6-hydroxybenzoic acid","C22H28O3",340.2038,null,1243583858,null,null,"WBHQYBZRTAEHRR-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,1730,14,"12.32_421.3168m/z",12.319,421.3168,"",null,"✓",null,4.5232,"[M-e]+",992,null,null,"PD_C",null,"(3S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-4-(trimethylazaniumyl)butanoate","C25H43NO4",421.3192,null,"","HMDB0006318",53477819,"YCINYVPLUUGAJO-BAHSRKMSSA-N","Human Metabolome Database"]
[1,11039,77,"12.32_449.3485m/z",12.319,449.3485,"",null,"✓",null,2.4182,"[M+2Na]2+",922,null,null,"PD_C",null,"(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (11Z)-icos-11-enoate","C55H96O6",852.7207,null,"","HMDB0047993",131758834,"TYVUFKFTHSFXIT-XDBIBJELSA-N","Human Metabolome Database"]
[1,4136,79,"12.37_368.2791m/z",12.37,368.2791,"",null,"✓",null,1.1035,"[M+NH4]+",999,null,null,"PD_C",26771948,"Prostaglandin A1 methyl ester","C21H34O4",350.2457,null,26771948,null,null,"YZBRCGCRYAHOHV-DQUZTPNMSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,9454,83,"12.39_256.1301m/z",12.394,256.1301,"",null,"✓",null,1.5502,"[2M+NH4]+",1000,null,null,"PD_C",null,"pyrazolo[1,5-a]pyrimidine","C6H5N3",119.0483,null,"","HMDB0256950","","LDIJKUBTLZTFRG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9531,81,"12.45_123.1165m/z",12.445,123.1165,"",null,"✓",null,1.7017,"[M+H-2H2O]+",1000,null,null,"PD_C",null,"heptan-2-yl acetate","C9H18O2",158.1307,null,"","HMDB0302994",80018,"VJYWBLDDQZIGJI-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11677,7,"12.47_165.0696m/z",12.471,165.0696,"",null,"✓",null,4.6319,"[M+H-NH3]+",997,485,null,"PD_A",153786,"2-Aminofluorene","C13H11N",181.0891,null,153786,null,null,"CFRFHWQYWJMEJN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,4219,18,"12.50_213.0916m/z",12.497,213.0916,"",null,"✓",null,2.5821,"[M+H-2H2O]+",988,null,null,"PD_C",52247811,"7,8-Dihydrokawain-5-ol","C14H16O4",248.1049,null,52247811,null,null,"VJCNEDVMYQCMBK-SMDDNHRTSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,231,85,"12.55_192.1143n",12.548,215.1038,"[M+Na]+",192.1143,"✓",null,3.6113,"[M+Na]+",995,null,null,"PD_C",null,"2-phenylethyl 2-methylpropanoate","C12H16O2",192.115,null,"103-48-0","HMDB0035015",7655,"JDQVBGQWADMTAM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2689,61,"12.57_251.1611m/z",12.574,251.1611,"",null,"✓",null,4.366,"[M+CH3OH+H]+",999,null,null,"PD_C",99032174,"Thr-Val","C9H18N2O4",218.1267,null,99032174,null,null,"CKHWEVXPLJBEOZ-QYNIQEEDSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,7530,46,"12.60_585.2568m/z",12.599,585.2568,"",{"$nulls":3},3.5476,"[2M+Na]+",981,null,null,"PD_C",null,"4-(4-fluoronaphthalen-1-yl)-6-(propan-2-yl)pyrimidin-2-amine","C17H16FN3",281.1328,null,"","HMDB0244859",196968,"ZZZQXCUPAJFVBN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,360,2,"12.62_331.2109m/z",12.624,331.2109,"",null,"✓",null,2.056,"[M+CH3OH+H]+",999,null,null,"PD_C",119903569,"Koninginin D","C16H26O5",298.178,null,119903569,null,null,"YSFPWLQJKYZZEG-DEQVHRJGSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,198,2,"12.65_131.0490m/z",12.65,131.049,"",null,"✓",null,4.7765,"[M+H-NH3]+",999,null,null,"PD_C",54584224,"6-Hydroxy-2-methylindole","C9H9NO",147.0684,null,54584224,null,null,"JKIGVFLHAJUPCP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,1414,63,"12.68_339.0744m/z",12.675,339.0744,"",null,"✓",null,0.6779,"[M+K]+",997,null,null,"PD_C",188544969,"N-[2-(Aminocarbonyl)phenyl]-3,5-dimethoxybenzamide","C16H16N2O4",300.111,null,188544969,null,null,"AJYNRDHVVDAKIY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,9552,13,"12.68_269.1720m/z",12.675,269.172,"",null,"✓",null,3.1635,"[M+2H+Na]3+",934,null,null,"PD_C",null,"[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphonic acid","C43H75O10P",782.5098,null,"","HMDB0264866","","BELNRGPHCLNLRH-MZTGQQRPSA-N","Human Metabolome Database"]
[1,11754,1,"12.75_368.1886m/z",12.751,368.1886,"",null,"✓",null,1.0604,"[M+NH4]+",993,898,null,"PD_A",2312358,"Propargite","C19H26O4S",350.1552,null,2312358,null,null,"ZYHMJXZULPZUED-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,3165,66,"12.75_371.2577m/z",12.751,371.2577,"",null,"✓",null,2.1459,"[M+2H]2+",971,null,null,"PD_C",null,"[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]phosphonic acid","C41H73O9P",740.4992,null,"","HMDB0264809","","VTQFAFWCEKUJHH-KBNQYXKJSA-N","Human Metabolome Database"]
[1,11831,1,"12.80_479.2253m/z",12.8,479.2253,"",null,"✓",null,2.556,"[M+Na]+",995,855,null,"PD_A",143457403,"L-Alaninamide, N-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)-L-alanyl-","C24H32N4O5",456.2373,null,143457403,null,null,"CRCPLBFLOSEABN-VBSNWNEZSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,9124,1,"12.85_466.2566n",12.852,"489.2461, 431.2427","[M+Na]+, [M+H-2H2O]+",466.2566,"✓",null,0.2404,"[M+Na]+, [M+H-2H2O]+",998,967,null,"PD_A",1852433,"Androsterone glucuronide","C25H38O8",466.2567,null,1852433,null,null,"VFUIRAVTUVCQTF-BSOWLZGZSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7882,72,"12.85_473.2747m/z",12.852,473.2747,"",null,"✓",null,0.4389,"[M+H-H2O]+",999,null,null,"PD_C",null,"(2R,3S,4R,5R,6R)-6-{[(6R,7R,9Z)-17-carboxy-7-hydroxyheptadec-9-en-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid","C24H42O10",490.2778,null,"","HMDB0060119",131769831,"ZWDYIYOIBZOENK-YZGJGUBNSA-N","Human Metabolome Database"]
[1,6371,36,"12.88_201.0542m/z",12.878,201.0542,"",null,"✓",null,4.5343,"[M+H-NH3]+",998,null,null,"PD_C",303010028,"5,8-dimethyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid","C12H11NO3",217.0739,null,303010028,null,null,"DJOCEZXDNSFDGF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,5021,20,"12.93_443.1837m/z",12.931,443.1837,"",null,"✓",null,1.4677,"[M+K]+",997,null,null,"PD_C",16463744,"Hydrocortisone 17-acetate","C23H32O6",404.2199,null,16463744,null,null,"HDEDWNHZBWFQCB-JZYPGELDSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,8559,50,"12.96_229.0854m/z",12.956,229.0854,"",null,"✓",null,3.6471,"[2M+3H2O+2H]2+",997,null,null,"PD_C",1747804,"2-Fluoro-N-phenylbenzamide","C13H10FNO",215.0746,null,1747804,null,null,"LFYRRNCQLJGEGP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,11772,56,"12.98_243.1948m/z",12.981,243.1948,"",null,"✓",null,3.1987,"[M+CH3OH+H]+",998,null,null,"PD_C",null,"2-nonyl-1,4-dioxine","C13H22O2",210.162,null,"","HMDB0255390",57047586,"BDVCMMVBROFFAU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12403,53,"13.01_1026.5167m/z",13.007,1026.5167,"",null,"✓",null,4.5421,"[M+H-2H2O]+",996,null,null,"PD_C",null,"{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid","C50H85N3O17P2",1061.5354,null,"","HMDB0291044","","OMMFOBJNLJCMFU-JKBKAIMUSA-N","Human Metabolome Database"]
[1,12403,83,"13.01_1026.5167m/z",13.007,1026.5167,"",null,"✓",null,4.655,"[M+H-H2O]+",996,null,null,"PD_C",null,"{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphoryl}oxy)phosphinic acid","C50H83N3O16P2",1043.5249,null,"","HMDB0291072","","LZAXAFRMTXOMQW-UZXUCRPSSA-N","Human Metabolome Database"]
[1,6563,29,"13.08_180.1015m/z",13.085,180.1015,"",null,"✓",null,2.4163,"[M+H]+",1000,925,null,"PD_A",82795515,"(2R)-2-Amino-4-phenylbutanoic acid","C10H13NO2",179.0946,null,82795515,null,null,"JTTHKOPSMAVJFE-SECBINFHSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,350,1,"13.11_483.1942m/z",13.111,483.1942,"",null,"✓",null,3.4512,"[M+K]+",994,null,null,"PD_C",73736502,"O-Desmethylastemizole","C27H29FN4O",444.2325,null,73736502,null,null,"LAGYWHSFHIMTPE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,9261,89,"13.11_461.2141m/z",13.111,461.2141,"",null,"✓",null,1.9361,"[M+2Na-H]+",996,null,null,"PD_C",null,"5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine","C23H28N8",416.2437,null,"145216-43-9","HMDB0015434",132706,"YONOBYIBNBCDSJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4832,18,"13.16_369.2380m/z",13.162,369.238,"",null,"✓",null,1.1091,"[M+2Na-H]+",838,null,null,"PD_D",77159570,"15-Hydroxy-11Z,13E-eicosadienoic acid","C20H36O3",324.2664,null,77159570,null,null,"ZTRWPEHMGCHTIT-QWAPPMFBSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,11793,56,"13.19_617.2611m/z",13.188,617.2611,"",null,"✓",null,2.968,"[2M+H]+",994,null,null,"PD_C",483909,"Toddalolactone","C16H20O6",308.126,null,483909,null,null,"GLWPLQBQHWYKRK-CYBMUJFWSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,10521,91,"13.24_153.0543m/z",13.239,153.0543,"",null,"✓",null,2.3901,"[M+H]+",1000,668,null,"PD_A",19438109,"Methyl 3-hydroxybenzoate","C8H8O3",152.0473,null,19438109,null,null,"YKUCHDXIBAQWSF-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,9340,70,"13.24_459.3328m/z",13.239,459.3328,"",null,"✓",null,2.5313,"[M+2Na]2+",929,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C57H92O6",872.6894,null,"","HMDB0054019",131764644,"VCBMFYRFBOKVJE-ILAMSWAFSA-N","Human Metabolome Database"]
[1,1796,8,"13.24_951.8782m/z",13.239,951.8782,"",null,"✓",null,4.503,"[M+H]+",886,null,null,"PD_D",null,"(2S)-3-[(11Z)-icos-11-enoyloxy]-2-(octadecyloxy)propyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate","C63H114O5",950.8666,null,"","HMDB0050861",131761592,"CRPGFZTUFREYFV-GEDGJZCPSA-N","Human Metabolome Database"]
[1,7873,1,"13.26_594.3416n",13.264,"595.3489, 617.3312","[M+H]+, [M+Na]+",594.3416,"✓",null,0.1559,"[M+H]+, [M+Na]+",986,null,null,"PD_C",null,"3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid","C33H46N4O6",594.3417,null,"34217-90-8","HMDB0240259","","DEEUSUJLZQQESV-BQUSTMGCSA-N","Human Metabolome Database"]
[1,3583,43,"13.29_386.1600m/z",13.29,386.16,"",{"$nulls":3},0.5234,"[M+CH3OH+H]+",1000,null,null,"PD_C",522576,"Papaveraldine","C20H19NO5",353.1263,null,522576,null,null,"QJTBIAMBPGGIGI-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,7763,38,"13.29_537.3460m/z",13.29,537.346,"",null,"✓",null,1.7285,"[2M+Na]+",998,null,null,"PD_C",77076,"Levorphanol","C17H23NO",257.178,null,77076,null,null,"JAQUASYNZVUNQP-USXIJHARSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,2081,72,"13.31_336.2294n",13.313,"359.2187, 381.2006, 301.2153","[M+Na]+, [M+2Na-H]+, [M+H-2H2O]+",336.2294,"✓",null,1.8684,"[M+Na]+, [M+2Na-H]+, [M+H-2H2O]+",991,null,null,"PD_C",13345512,"Prostaglandin B1","C20H32O4",336.2301,null,13345512,null,null,"YBHMPNRDOVPQIN-VSOYFRJCSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,3910,59,"13.36_453.2215m/z",13.36,453.2215,"",{"$nulls":3},1.8336,"[2M+Na]+",926,null,null,"PD_C",null,"2-[(1,3-dihydroxyoct-5-en-1-ylidene)amino]acetic acid","C10H17NO4",215.1158,null,"","HMDB0094749","","QPITYGLJBWJERK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3910,89,"13.36_453.2215m/z",13.36,453.2215,"",{"$nulls":3},1.8336,"[2M+Na]+",926,null,null,"PD_C",null,"2-[(1,7-dihydroxyoct-7-en-1-ylidene)amino]acetic acid","C10H17NO4",215.1158,null,"","HMDB0094779",131802959,"CBHCVKRVHMZFEL-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10866,23,"13.38_512.2912m/z",13.384,512.2912,"",{"$nulls":3},2.3569,"[M+H-NH3]+",943,null,null,"PD_C",null,"2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl hexadecanoate","C31H44O7",528.3087,null,"","HMDB0245965",10007146,"HZXGLEQMLNKLOA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10121,41,"13.41_363.1773m/z",13.41,363.1773,"",null,"✓",null,1.4153,"[M+2Na]2+",940,null,null,"PD_C",109750369,"Trachelosperogenin A1","C36H56O12",680.3772,null,109750369,null,null,"YXSQSVWHKZZWDD-GDSLHKPESA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,2061,5,"13.43_327.1245m/z",13.432,327.1245,"",null,"✓",null,4.6227,"[M+2Na]2+",969,null,null,"PD_C",50555,"Reserpine","C33H40N2O9",608.2734,null,50555,null,null,"QEVHRUUCFGRFIF-MDEJGZGSSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,9884,81,"13.43_151.1478m/z",13.432,151.1478,"",null,"✓",null,1.538,"[M+H-2H2O]+",998,null,null,"PD_C",null,"undecanoic acid","C11H22O2",186.162,null,"112-37-8","HMDB0000947",8180,"ZDPHROOEEOARMN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1120,8,"13.46_665.3514m/z",13.456,665.3514,"",null,"✓",null,3.1195,"[2M+Na]+",995,null,null,"PD_C",2047134,"Arg-Phe","C15H23N5O3",321.1801,null,2047134,null,null,"PQBHGSGQZSOLIR-VXGBXAGGSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,9258,28,"13.46_257.1740m/z",13.456,257.174,"",null,"✓",null,3.0188,"[2M+H]+",1000,null,null,"PD_C",16386939,"2,2-Dimethyl-4-pentenoic acid","C7H12O2",128.0837,null,16386939,null,null,"BGUAPYRHJPWVEM-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,6997,36,"13.48_289.6096m/z",13.482,289.6096,"",null,"✓",null,3.8669,"[M+H+Na]2+",989,null,null,"PD_C",null,"N-{3-[(2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)amino]phenyl}prop-2-enamide","C27H28F3N7O3",555.2206,null,"","HMDB0257287","","HUFOZJXAKZVRNJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10044,2,"13.48_541.2983m/z",13.482,541.2983,"",null,"✓",null,4.5239,"[M+2H]2+",935,null,null,"PD_C",null,"10-({6-[({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5-hydroxy-3-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid","C56H88O20",1080.5869,null,"248259-55-4","HMDB0035356",131751723,"YUSORMABKYDIFX-UVHMKAGCSA-N","Human Metabolome Database"]
[1,365,15,"13.53_959.3783m/z",13.533,959.3783,"",null,"✓",null,2.9102,"[M+H-H2O]+",938,null,null,"PD_C",null,"bis(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate","C44H64O24",976.3788,null,"","HMDB0302575",129449692,"SEBIKDIMAPSUBY-AJOOKPIUSA-N","Human Metabolome Database"]
[1,8640,91,"13.53_341.2189m/z",13.533,341.2189,"",{"$nulls":3},1.0524,"[M+2Na]2+",920,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(12-methyltridecanoyl)oxy]propyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate","C37H64O8",636.4601,null,"","HMDB0298806","","XBVOGLXTBLUETC-WMPMNSOCSA-N","Human Metabolome Database"]
[1,118,39,"13.56_437.3483m/z",13.559,437.3483,"",null,"✓",null,2.9749,"[M+2Na]2+",944,null,null,"PD_C",null,"(2S)-1-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate","C53H96O6",828.7207,null,"","HMDB0042521",131753658,"SSNIXBLJTLNQQJ-VSMMGTNQSA-N","Human Metabolome Database"]
[1,4128,6,"13.59_887.6511m/z",13.585,887.6511,"",null,"✓",null,1.7325,"[M+K]+",906,null,null,"PD_C",null,"(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C55H92O6",848.6894,null,"","HMDB0042566",131753703,"GZMYZRCJMRGAIJ-TZKYTPGHSA-N","Human Metabolome Database"]
[1,5161,40,"13.59_887.7516m/z",13.585,887.7516,"",null,"✓",null,3.2384,"[M+H-H2O]+",998,null,null,"PD_C",null,"(2S)-1-(hexadecanoyloxy)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C59H100O6",904.752,null,"","HMDB0044545",131755598,"XEKVHENLWOFKPK-KVEQWDMPSA-N","Human Metabolome Database"]
[1,7435,30,"13.59_567.3139m/z",13.585,567.3139,"",null,"✓",null,2.2856,"[M-e]+",983,null,null,"PD_C",159989647,"Nelfinavir","C32H45N3O4S",567.3131,null,159989647,null,null,"QAGYKUNXZHXKMR-HKWSIXNMSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,481,29,"13.61_884.4484m/z",13.612,884.4484,"",null,"✓",null,1.0442,"[M+K]+",930,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-{[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C46H72NO11P",845.4843,null,"","HMDB0282628","","CPIGIRIWBASUIS-ICXIHPGVSA-N","Human Metabolome Database"]
[1,968,3,"13.61_964.2673m/z",13.612,964.2673,"",{"$nulls":3},1.5475,"[M+H-H2O]+",992,null,null,"PD_C",null,"{[5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(3,9-dihydroxydodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid","C33H58N7O19P3S",981.2721,null,"","HMDB0301082","","JZAWWRVMSDOZLO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4328,40,"13.61_881.6492m/z",13.612,881.6492,"",null,"✓",null,1.4254,"[M-e]+",998,null,null,"PD_C",null,"(2-{[(2R)-3-(docosanoyloxy)-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C50H92NO9P",881.651,null,"","HMDB0287785","","KNVYEPNMYCHSSG-KQDFNDOASA-N","Human Metabolome Database"]
[1,9486,29,"13.61_997.7282m/z",13.612,997.7282,"",null,"✓",null,2.7325,"[M+Na]+",995,null,null,"PD_C",null,"","C65H98O6",974.7363,null,"","HMDB0055101",131765644,"NZGAHETUOKYLSV-KHVINVGPSA-N","Human Metabolome Database"]
[1,1176,56,"13.61_874.4430m/z",13.612,874.443,"",null,"✓",null,2.8052,"[M+2Na-H]+",897,null,null,"PD_D",null,"(2S)-2-amino-3-({[(2R)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C42H72NO13P",829.4741,null,"","HMDB0281674","","QJAAXCWEZNSCEB-DBQWZPJFSA-N","Human Metabolome Database"]
[1,7101,14,"13.61_971.4914m/z",13.612,971.4914,"",null,"✓",null,2.095,"[M+K]+",875,null,null,"PD_D",null,"(1R,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-3,19,21,22,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacos-13-en-6-yl (9Z)-octadec-9-enoate","C47H81O16P",932.5262,null,"","HMDB0276573","","YYDYKXMRDLDHIU-HNLWZHQMSA-N","Human Metabolome Database"]
[1,8113,59,"13.61_997.5052m/z",13.612,997.5052,"",null,"✓",null,0.2708,"[M+H]+",723,null,null,"PD_D",null,"{[(1R,3S)-3-({[(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C47H82O18P2",996.4976,null,"","HMDB0278902","","SSAJOUDCLGSDBA-BXVNSKEFSA-N","Human Metabolome Database"]
[1,9692,76,"13.61_969.4886m/z",13.612,969.4886,"",null,"✓",null,0.2309,"[M+H-2H2O]+",276,null,null,"PD_D",null,"{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid","C49H82O17P2",1004.5027,null,"","HMDB0279869","","IYXMRDLJBOVLJD-HZRFBFFYSA-N","Human Metabolome Database"]
[1,15,17,"13.64_954.2655m/z",13.638,954.2655,"",null,"✓",null,2.2111,"[M+H-2H2O]+",980,null,null,"PD_C",null,"{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(6-hydroxytetradeca-8,10-dienoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","C35H58N7O18P3S",989.2772,null,"","HMDB0301168","","FRNPCWXQWUNGOC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1802,5,"13.64_979.2752m/z",13.638,979.2752,"",null,"✓",null,3.8659,"[M+H]+",889,null,null,"PD_D",null,"2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate","C44H50O25",978.2641,null,"61042-11-3","HMDB0037440",131752189,"YXXQWPJFPHUNRF-FPYGCLRLSA-N","Human Metabolome Database"]
[1,343,93,"13.66_308.1975n",13.665,"291.1942, 331.1874","[M+H-H2O]+, [M+Na]+",308.1975,"✓",null,4.0377,"[M+H-H2O]+, [M+Na]+",998,null,null,"PD_C",null,"5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)undecan-3-one","C18H28O4",308.1988,null,"","HMDB0302128",11472344,"BJUICGMKNZDPOT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11330,3,"13.66_597.1820m/z",13.665,597.182,"",null,"✓",null,0.9664,"[M+H-H2O]+, [M+CH3OH+H]+, [M-e]+",994,null,null,"PD_C",0,"2-(.beta.-D-Glucopyranosyloxy)benzyl 3-(hexopyranosyloxy)-6-hydroxy-2-methoxybenzoate","C27H34O16",614.1847,{"$nulls":4},"WQQJTVODGXZMHF-XAYMNHNBSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,7220,55,"13.69_398.3259m/z",13.689,398.3259,"",null,"✓",null,0.4904,"[M+2Na]2+",948,null,null,"PD_C",null,"(2R)-2,3-bis(dodecanoyloxy)propyl 18-methylnonadecanoate","C47H90O6",750.6737,null,"","HMDB0063974",131771613,"IYXQYKDGYUZOII-USYZEHPZSA-N","Human Metabolome Database"]
[1,6031,10,"13.72_359.2188m/z",13.716,359.2188,"",null,"✓",null,1.4139,"[M+Na]+",993,858,null,"PD_A",55314493,"Prostaglandin F2.alpha. 1,15-lactone","C20H32O4",336.2301,null,55314493,null,null,"UTLCNJREJFJDLH-YNNPMVKQSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,10509,24,"13.74_499.2772m/z",13.741,499.2772,"",{"$nulls":3},4.2273,"[2M+Na]+",991,null,null,"PD_C",null,"2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate","C11H18N4O2",238.143,null,"","HMDB0256598","","YFGYUFNIOHWBOB-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4125,98,"13.77_325.1316m/z",13.768,325.1316,"",null,"✓",null,0.896,"[M+CH3OH+H]+",947,null,null,"PD_C",null,"6-chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]heptadeca-3,5,7-trien-16-one","C15H17ClN2O2",292.0979,null,"","HMDB0242234",3053755,"MJRPHRMGEKCADU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8325,66,"13.77_253.2136m/z",13.768,253.2136,"",null,"✓",null,0.8316,"[M+Na]+",999,null,null,"PD_C",null,"2-(dodecyloxy)ethan-1-ol","C14H30O2",230.2246,null,"","HMDB0244942",24750,"SFNALCNOMXIBKG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12001,77,"13.79_413.3481m/z",13.795,413.3481,"",null,"✓",null,4.6111,"[M-e]+",997,null,null,"PD_C",null,"3-[(8-methylhexadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C24H47NO4",413.3505,null,"","HMDB0240860","","OTTDLHORSJXFBR-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9335,70,"13.82_307.2624m/z",13.82,307.2624,"",null,"✓",null,2.6236,"[M+H]+",994,715,null,"PD_A",22419745,"Incensole","C20H34O2",306.2559,null,22419745,null,null,"SSBZLMMXFQMHDP-REDNKFHQSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,4116,7,"13.85_503.1945m/z",13.847,503.1945,"",null,"✓",null,4.7493,"[M+NH4]+",938,null,null,"PD_C",267243287,"Canertinib","C24H25ClFN5O3",485.163,null,267243287,null,null,"OMZCMEYTWSXEPZ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,1352,100,"13.87_463.3641m/z",13.873,463.3641,"",null,"✓",null,2.5105,"[M+2Na]2+",927,null,null,"PD_C",null,"(2S)-3-(icosanoyloxy)-2-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C57H100O6",880.752,null,"","HMDB0045499",131756500,"JBRTUJBXWSKTAY-XDMDWMGJSA-N","Human Metabolome Database"]
[1,3333,67,"13.87_493.2923m/z",13.873,493.2923,"",null,"✓",null,1.4961,"[M+H-NH3]+",997,null,null,"PD_C",19191914,"1,2-Bis(O-octanoyl)-sn-glycerylphophorylcholine","C24H48NO8P",509.3118,null,19191914,null,null,"YHIXRNNWDBPKPW-JOCHJYFZSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,8732,25,"13.90_383.2669m/z",13.9,383.2669,"",{"$nulls":3},2.004,"[M+2Na]2+",920,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl icosanoate","C43H76O8",720.554,null,"","HMDB0296286","","AFBSVTBDQFFPQG-VDXCGGBOSA-N","Human Metabolome Database"]
[1,11752,40,"13.93_441.2614m/z",13.926,441.2614,"",null,"✓",null,0.6683,"[M+Na]+",997,null,null,"PD_C",null,"(2S)-2,3-dihydroxypropyl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate","C25H38O5",418.2719,null,"","HMDB0260502","","TVNJKXCFPFTCAH-WCFKLFFBSA-N","Human Metabolome Database"]
[1,11752,90,"13.93_441.2614m/z",13.926,441.2614,"",null,"✓",null,4.4102,"[M+H-2H2O]+",995,null,null,"PD_C",null,"4-{5,9,16-trihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid","C27H40O7",476.2774,null,"95311-96-9","HMDB0037609",14109383,"XIMQDJNNBMWDIH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7105,22,"13.95_481.3289m/z",13.951,481.3289,"",null,"✓",null,0.2316,"[M+K]+",999,null,null,"PD_C",null,"(2S)-3-(decanoyloxy)-2-hydroxypropyl 10-methyldodecanoate","C26H50O5",442.3658,null,"","HMDB0093150",131799299,"SJNOWYLXHCVWHY-CGAIIQECSA-N","Human Metabolome Database"]
[1,5068,44,"13.98_439.3639m/z",13.978,439.3639,"",null,"✓",null,3.0639,"[M+2Na]2+",940,null,null,"PD_C",null,"1,3-bis(hexadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate","C53H100O6",832.752,null,"2190-25-2","HMDB0030969",5830982,"FDCOHGHEADZEGF-OCEACIFDSA-N","Human Metabolome Database"]
[1,8231,23,"13.98_628.3738n",13.978,"667.3370, 673.3537","[M+K]+, [M+2Na-H]+",628.3738,"✓",null,0.353,"[M+K]+, [M+2Na-H]+",996,null,null,"PD_C",null,"[(2R)-3-(decanoyloxy)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}propoxy]phosphonic acid","C33H57O9P",628.374,null,"","HMDB0262661","","HDRRPLMMHQUEBS-LSFPREOPSA-N","Human Metabolome Database"]
[1,214,13,"14.03_952.2692m/z",14.029,952.2692,"",null,"✓",null,0.3635,"[M+H]+",919,null,null,"PD_C",null,"{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(7-hydroxyundecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid","C32H56N7O18P3S",951.2615,null,"","HMDB0300947","","LDULWUZRPWIRHA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7661,24,"14.03_898.6286n",14.029,"937.5839, 943.5983, 899.6364","[M+K]+, [M+2Na-H]+, [M+H]+",898.6286,"✓",null,1.4239,"[M+K]+, [M+2Na-H]+, [M+H]+",913,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-2-[(22-methyltricosanoyl)oxy]propoxy]phosphinic acid","C50H91O11P",898.6299,null,"","HMDB0272210","","FGJOMBMVLCOJIP-ZJDMQNGJSA-N","Human Metabolome Database"]
[1,7678,80,"14.03_915.8388m/z",14.029,915.8388,"",null,"✓",null,1.3856,"[M+H]+",998,null,null,"PD_C",null,"(2S)-1-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl icosanoate","C59H110O6",914.8302,null,"","HMDB0049157",131759958,"KMXCXZGPKXMYER-ZJHNNUDUSA-N","Human Metabolome Database"]
[1,3325,10,"14.03_915.6842m/z",14.029,915.6842,"",null,"✓",null,0.3689,"[M+K]+",837,null,null,"PD_D",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","C57H96O6",876.7207,null,"","HMDB0042440",131753577,"QXVODZZVQNFGGY-BJUDHHTDSA-N","Human Metabolome Database"]
[1,1710,29,"14.06_1015.9367m/z",14.055,1015.9367,"",null,"✓",null,4.6174,"[M+H-2H2O]+",996,null,null,"PD_C",null,"2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetracosanoyloxy)propyl tetracosanoate","C69H126O6",1050.9554,null,"","HMDB0047581",131758423,"YMXSVXYXNVXMFR-IPRDFPSOSA-N","Human Metabolome Database"]
[1,7617,3,"14.06_1015.5823m/z",14.055,1015.5823,"",null,"✓",null,1.3175,"[M+H]+",858,null,null,"PD_D",null,"{6-[(4,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,11-pentamethyl-14-(6-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-but-2-enoate","C52H86O19",1014.5763,null,"208764-50-5","HMDB0032814",131751320,"BTRPYCUFCMLYGV-ZRDIBKRKSA-N","Human Metabolome Database"]
[1,11432,88,"14.06_959.4395m/z",14.055,959.4395,"",null,"✓",null,3.0003,"[M+2Na-H]+",880,null,null,"PD_D",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C46H76O14P2",914.471,null,"","HMDB0273756","","OEJXPUJXUATOMT-DGFMEMBGSA-N","Human Metabolome Database"]
[1,1793,44,"14.08_1009.4593m/z",14.082,1009.4593,"",null,"✓",null,1.4615,"[M+2Na-H]+",997,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C50H78O14P2",964.4867,null,"","HMDB0274032","","NLULQLXIKYWUHE-ARWVQOFWSA-N","Human Metabolome Database"]
[1,11848,28,"14.08_300.2889m/z",14.082,300.2889,"",null,"✓",null,2.7465,"[M+NH4]+",996,null,null,"PD_C",693721,"trans-Vaccenic acid","C18H34O2",282.2559,null,693721,null,null,"UWHZIFQPPBDJPM-BQYQJAHWSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,4155,1,"14.11_367.2449m/z",14.107,367.2449,"",null,"✓",null,1.6011,"[M+Na]+",995,950,null,"PD_A",60514489,"1,2-Dioctanoyl-sn-glycerol","C19H36O5",344.2563,null,60514489,null,null,"ZQBULZYTDGUSSK-KRWDZBQOSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,10292,6,"14.13_252.2195n",14.133,"253.2268, 275.2088","[M+H]+, [M+Na]+",252.2195,"✓",null,2.4344,"[M+H]+, [M+Na]+",991,931,null,"PD_A",1220015,"N-Cyclohexyl-N'-cyclooctylurea","C15H28N2O",252.2202,null,1220015,null,null,"LITYOAMZVKPAFJ-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,8937,40,"14.16_339.2500m/z",14.16,339.25,"",null,"✓",null,1.6982,"[2M+Na]+",992,null,null,"PD_C",null,"ethyl heptanoate","C9H18O2",158.1307,null,"106-30-9","HMDB0000798",7797,"TVQGDYNRXLTQAP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7604,39,"14.19_323.1998m/z",14.185,323.1998,"",null,"✓",null,1.9289,"[M+H-2H2O]+",998,null,null,"PD_C",24150241,"Tetramethylnordihydroguaiaretic acid","C22H30O4",358.2144,null,24150241,null,null,"ORQFDHFZSMXRLM-IYBDPMFKSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,4507,44,"14.21_237.1842m/z",14.21,237.1842,"",null,"✓",null,3.1213,"[M+2H]2+",984,null,null,"PD_C",52213271,"3-Epicorosolic acid","C30H48O4",472.3553,null,52213271,null,null,"HFGSQOYIOKBQOW-ZSDYHTTISA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,3219,79,"14.24_497.2422m/z",14.237,497.2422,"",null,"✓",null,3.448,"[M+2H]2+",946,null,null,"PD_C",null,"{[(1S,6R,12Z,15S,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-{[(9Z,12Z)-octadeca-9,12-dienoyloxy]methyl}-3,8,18-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-21-yl]oxy}phosphonic acid","C47H78O18P2",992.4663,null,"","HMDB0279173","","DVWZMONZNCDDIJ-CJIGXIHSSA-N","Human Metabolome Database"]
[1,8597,72,"14.24_365.2657m/z",14.237,365.2657,"",null,"✓",null,4.924,"[M+H+Na]2+",945,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl 17-methyloctadecanoate","C42H74O8",706.5384,null,"","HMDB0299814","","XWXMEZUFULZWLP-LMBDMSRQSA-N","Human Metabolome Database"]
[1,7475,1,"14.29_180.0420n",14.289,181.049,"[M+H]+",180.042,"✓",null,1.5543,"[M+H]+",1000,461,null,"PD_A",4376185,"Monomethyl phthalate","C9H8O4",180.0423,null,4376185,null,null,"FNJSWIPFHMKRAT-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,8864,1,"14.34_516.3301n",14.341,"539.3193, 517.3373, 534.3637","[M+Na]+, [M+H]+, [M+NH4]+",516.3301,"✓",null,0.4209,"[M+Na]+, [M+H]+, [M+NH4]+",999,911,null,"PD_A",88110558,"3-(.beta.-D-Galactopyranosyloxy)-2-hydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate","C27H48O9",516.3298,null,88110558,null,null,"LBHUIJRTHBBWHP-HJFVYBCQSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,6713,58,"14.34_499.3266m/z",14.341,499.3266,"",null,"✓",null,2.5463,"[M+2H+Na]3+",824,null,null,"PD_D",null,"[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C83H142O17P2",1472.9722,null,"","HMDB0058716",131768961,"MEDSDQZQKXZMJM-LYBZSREZSA-N","Human Metabolome Database"]
[1,6356,40,"14.39_441.3797m/z",14.393,441.3797,"",null,"✓",null,4.6768,"[2M+3H2O+2H]2+",998,null,null,"PD_C",null,"3-[(7-methylheptadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C25H49NO4",427.3662,null,"","HMDB0240874","","FSZRRJVMMCMUDW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4669,6,"14.42_259.1298m/z",14.419,259.1298,"",null,"✓",null,4.1108,"[M+CH3OH+H]+",992,null,null,"PD_C",7652893,"PyroGlu-Pro","C10H14N2O4",226.0954,null,7652893,null,null,"PFEJJYZYEFRQEA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,888,41,"14.45_179.1427m/z",14.445,179.1427,"",null,"✓",null,2.0699,"[M+H]+",1000,null,null,"PD_C",68426073,"4-Methyl-1-phenylpentan-3-ol","C12H18O",178.1358,null,68426073,null,null,"XMYCBALIUJOUKD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,5517,1,"14.50_369.3835m/z",14.497,369.3835,"",null,"✓",null,1.3536,"[M+CH3OH+H]+",997,null,null,"PD_C",123018473,"Atiprimod","C22H44N2",336.3504,null,123018473,null,null,"SERHTTSLBVGRBY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,10503,37,"14.50_611.3765m/z",14.497,611.3765,"",null,"✓",null,3.6316,"[M+2H]2+",935,null,null,"PD_C",null,"2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-heptacosaoxadooctacontan-82-ol","C55H112O28",1220.734,null,"","HMDB0245507",5327147,"ISGUIIHZEJGUGQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7089,19,"14.55_428.3732m/z",14.549,428.3732,"",null,"✓",null,0.457,"[M+NH4]+",997,null,null,"PD_C",null,"1,3-dihydroxypropan-2-yl (13Z,16Z)-docosa-13,16-dienoate","C25H46O4",410.3396,null,"","HMDB0011553",53480968,"PFISEVUKDJTNGO-HZJYTTRNSA-N","Human Metabolome Database"]
[1,239,41,"14.60_305.2081m/z",14.601,305.2081,"",null,"✓",null,3.5127,"[M+NH4]+",998,null,null,"PD_C",null,"3-[(2-hydroxyhept-5-enoyl)oxy]-4-(trimethylazaniumyl)butanoate","C14H25NO5",287.1733,null,"","HMDB0241687","","YJAJDSAILYGJQK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3256,9,"14.60_481.3290m/z",14.601,481.329,"",null,"✓",null,0.0637,"[M+K]+",999,null,null,"PD_C",null,"(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl 11-methyldodecanoate","C26H50O5",442.3658,null,"","HMDB0092969",131802112,"XDVFEQSNIMDNPM-DEOSSOPVSA-N","Human Metabolome Database"]
[1,43,69,"14.65_408.2432m/z",14.65,408.2432,"",{"$nulls":3},2.2116,"[M+2Na]2+",902,null,null,"PD_C",null,"[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-(nonadecanoyloxy)propoxy]phosphonic acid","C42H75O10P",770.5098,null,"","HMDB0264482","","OLAUUVJHSXQTLN-DHXNLGAPSA-N","Human Metabolome Database"]
[1,10694,45,"14.65_553.3146m/z",14.65,553.3146,"",{"$nulls":3},2.489,"[M+NH4]+",999,null,null,"PD_C",null,"2-(1-hydroxypropan-2-yl)-3-oxo-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)heptanoic acid","C29H37N5O5",535.2795,null,"","HMDB0259747","","JXPAKNRYZWHNII-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3903,9,"14.68_331.2626m/z",14.676,331.2626,"",null,"✓",null,1.746,"[M+H]+",998,578,null,"PD_A",86227476,"Eicosapentaenoic acid ethyl ester","C22H34O2",330.2559,null,86227476,null,null,"SSQPWTVBQMWLSZ-AAQCHOMXSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,885,69,"14.73_428.3732m/z",14.729,428.3732,"",null,"✓",null,2.5366,"[M+H+Na]2+",944,null,null,"PD_C",null,"1,3-bis(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate","C53H100O6",832.752,null,"","HMDB0044081",131755160,"LKWWUZJKMHPDRD-QOCHGBHMSA-N","Human Metabolome Database"]
[1,9178,30,"14.78_419.2399m/z",14.781,419.2399,"",null,"✓",null,0.5462,"[2M+H]+",992,null,null,"PD_C",76014818,"4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol","C10H15N3O2",209.1164,null,76014818,null,null,"OGRXKBUCZFFSTL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,3137,43,"14.81_269.6438m/z",14.808,269.6438,"",null,"✓",null,1.0923,"[M+H+Na]2+",992,null,null,"PD_C",null,"2-[(4R)-4-[(2S,5R,7S,9S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid","C26H45NO7S",515.2917,null,"86386-60-9","HMDB0000889",21252258,"WBWWGRHZICKQGZ-TZLUGCQQSA-N","Human Metabolome Database"]
[1,2747,26,"14.83_359.2187m/z",14.834,359.2187,"",null,"✓",null,1.5963,"[M+Na]+",995,null,null,"PD_C",78796051,"16,18-Dihydroxy-3,13-clerodadien-15-oic acid","C20H32O4",336.2301,null,78796051,null,null,"LRLROPFPFABQRF-CBYQQGIISA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,10913,79,"14.83_378.1975m/z",14.834,378.1975,"",null,"✓",null,0.188,"[2M+3H2O+2H]2+",995,null,null,"PD_C",null,"2-[6-(cyclopentylamino)-8-(methylamino)-9H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol","C16H24N6O4",364.1859,null,"","HMDB0255318",44282903,"ARVGZMRDUMAGBG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6088,43,"14.86_353.2656m/z",14.859,353.2656,"",{"$nulls":3},1.715,"[M+Na]+",988,null,null,"PD_C",null,"1,3-dihydroxypropan-2-yl hexadecanoate","C19H38O4",330.277,null,"","HMDB0011533",123409,"BBNYCLAREVXOSG-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8150,45,"14.88_433.2923m/z",14.884,433.2923,"",null,"✓",null,3.1696,"[M+2H]2+",952,null,null,"PD_C",null,"[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-3-[(17-methyloctadecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid","C45H85O13P",864.5728,null,"","HMDB0271872","","UXOLYFUAUXZAPM-PILSYGEGSA-N","Human Metabolome Database"]
[1,8987,41,"14.91_538.2512m/z",14.911,538.2512,"",null,"✓",null,3.0522,"[M+H+Na]2+",937,null,null,"PD_C",null,"{[(1R,3S)-3-({[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C53H82O17P2",1052.5027,null,"","HMDB0280681","","JQZXCEBMGOQHLN-CTTHHKDYSA-N","Human Metabolome Database"]
[1,4997,27,"14.91_438.3293m/z",14.911,438.3293,"",{"$nulls":3},4.4641,"[M+2Na]2+",878,null,null,"PD_D",null,"[(2R)-3-[(19-methylicosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid","C48H95O8P",830.6765,null,"","HMDB0115889",131822545,"GBIBGXMQTWVGNA-YACUFSJGSA-N","Human Metabolome Database"]
[1,7417,38,"14.94_281.1040m/z",14.937,281.104,"",null,"✓",null,0.9901,"[M+Na]+",998,null,null,"PD_C",497933536,"5-(2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanohydrazide","C10H18N4O2S",258.115,null,497933536,null,null,"KOZWHQPRAOJMBN-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,6657,1,"14.96_537.2977m/z",14.962,537.2977,"",null,"✓",null,4.1704,"[2M+H]+",977,null,null,"PD_C",843550,"Bisphenol Z","C18H20O2",268.1463,null,843550,null,null,"SDDLEVPIDBLVHC-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,9303,5,"14.96_520.3303m/z",14.962,520.3303,"",{"$nulls":3},2.1504,"[M+H-NH3]+",973,null,null,"PD_C",79806852,"1,2-Dilauroyl-sn-glycero-3-phosphate","C27H53O8P",536.3478,null,79806852,null,null,"OKLASJZQBDJAPH-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,11516,9,"14.99_299.1261m/z",14.987,299.1261,"",null,"✓",null,2.7268,"[2M+Na]+",891,null,null,"PD_D",6971513,"3-Methoxybenzenemethanol","C8H10O2",138.0681,null,6971513,null,null,"IIGNZLVHOZEOPV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,1174,5,"15.01_465.3573m/z",15.014,465.3573,"",null,"✓",null,0.3957,"[M+CH3OH+H]+",994,null,null,"PD_C",null,"(2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1E,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol","C27H44O4",432.324,null,"","HMDB0060134",73946449,"GDIBDBUYVICGLY-SAJDXCSNSA-N","Human Metabolome Database"]
[1,1068,51,"15.04_588.3060m/z",15.04,588.306,"",null,"✓",null,1.3751,"[2M+NH4]+",997,null,null,"PD_C",5083625,"Norhydrocodone","C17H19NO3",285.1365,null,5083625,null,null,"JGORUXKMRLIJSV-XVPAOINWSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,10590,71,"15.04_377.1662m/z",15.04,377.1662,"",{"$nulls":3},0.5345,"[M+H]+",999,null,null,"PD_C",null,"quinolin-8-yl 1-(5-fluoropentyl)-1H-indole-3-carboxylate","C23H21FN2O2",376.1587,null,"","HMDB0244595",72710774,"MBOCMBFDYVSGLJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,725,53,"15.07_418.3059m/z",15.065,418.3059,"",null,"✓",null,1.3939,"[M+2Na]2+",949,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl 22-methyltetracosanoate","C48H86O8",790.6323,null,"","HMDB0298157","","OOYDVFUHKISOIH-ZGXVKGOYSA-N","Human Metabolome Database"]
[1,2133,76,"15.09_553.1941m/z",15.089,553.1941,"",null,"✓",null,1.7992,"[2M+H]+",991,null,null,"PD_C",null,"hexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaene","C22H12",276.0939,null,"","HMDB0249010",9117,"GYFAGKUZYNFMBN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3293,82,"15.11_721.4138m/z",15.114,721.4138,"",null,"✓",null,2.6372,"[M+H-H2O]+",955,null,null,"PD_C",null,"2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-15'-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol","C39H62O13",738.419,null,"139606-31-8","HMDB0039003","","JLHNRUIVXOGFRP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6682,31,"15.11_452.2769m/z",15.114,452.2769,"",null,"✓",null,0.9673,"[M+K]+",996,null,null,"PD_C",null,"3-[(4-hydroxyhexadec-2-enoyl)oxy]-4-(trimethylazaniumyl)butanoate","C23H43NO5",413.3141,null,"","HMDB0241479","","IXWRDONITWOMTF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6045,20,"15.17_536.2826m/z",15.167,536.2826,"",null,"✓",null,0.8679,"[M+2H]2+",923,null,null,"PD_C",null,"{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-2-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyloxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid","C54H88O17P2",1070.5497,null,"","HMDB0280366","","XMVLZDIBSNMDEL-FBLHHTNQSA-N","Human Metabolome Database"]
[1,5527,74,"15.19_282.1443m/z",15.192,282.1443,"",{"$nulls":3},1.8585,"[M+NH4]+",988,null,null,"PD_C",null,"2-[(1-hydroxy-2-phenylethylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid","C13H16N2O4",264.111,null,"","HMDB0062645",306137,"JFLIEFSWGNOPJJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12146,40,"15.19_343.1873m/z",15.192,343.1873,"",null,"✓",null,2.7028,"[2M+H]+",996,null,null,"PD_C",4854460,"1-Acetamidocyclopentane-1-carboxylic acid","C8H13NO3",171.0895,null,4854460,null,null,"WMLJYVSRHSZWQY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,1568,22,"15.22_457.2923m/z",15.217,457.2923,"",null,"✓",null,0.3499,"[M+H+Na]2+",943,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(19-methylicosanoyl)oxy]propoxy]phosphinic acid","C47H87O13P",890.5884,null,"","HMDB0272077","","RDLKPIFOYVXWMN-CVMPGPTDSA-N","Human Metabolome Database"]
[1,11438,25,"15.22_575.3134m/z",15.217,575.3134,"",{"$nulls":3},3.1315,"[2M+H]+",934,null,null,"PD_C",null,"(14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-10,14-diol","C17H21NO3",287.1521,null,"","HMDB0060796",131769954,"IJVCSMSMFSCRME-LIBMUZAMSA-N","Human Metabolome Database"]
[1,7649,34,"15.24_640.2810m/z",15.241,640.281,"",null,"✓",null,2.0551,"[2M+NH4]+",998,null,null,"PD_C",null,"2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium","C12H17N5O5",311.123,null,"69453-64-1","HMDB0001961",160130,"AISVAXNALHBFPC-IOSLPCCCSA-N","Human Metabolome Database"]
[1,5216,46,"15.27_479.3349m/z",15.267,479.3349,"",{"$nulls":3},2.1401,"[M+K]+",998,null,null,"PD_C",null,"5-[(diaminomethylidene)amino]-2-octadecanamidopentanoic acid","C24H48N4O3",440.3726,null,"","HMDB0241937",10275032,"NKGQJPIKJYXDCX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12450,23,"15.27_329.2679m/z",15.267,329.2679,"",null,"✓",null,2.5312,"[M+CH3OH+H]+",999,null,null,"PD_C",948310687,"12(13)-Epoxy-9Z-octadecenoic acid","C18H32O3",296.2351,null,948310687,null,null,"CCPPLLJZDQAOHD-FLIBITNWSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,5292,31,"15.29_343.2836m/z",15.293,343.2836,"",null,"✓",null,2.1951,"[M+CH3OH+H]+",987,null,null,"PD_C",null,"2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid","C19H34O3",310.2508,null,"14602-38-1","HMDB0031060",131751126,"NIMPMJIXSJYVEO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11307,80,"15.32_479.2609m/z",15.319,479.2609,"",null,"✓",null,0.8497,"[2M+H]+",967,null,null,"PD_C",727679847,"4-Hydroxy-3-[2-(1H-imidazol-5-yl)ethyl]-4,5,5-trimethyl-1,3-oxazolidin-2-one","C11H17N3O3",239.127,null,727679847,null,null,"CMOXPFWUMOGDSY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,11542,80,"15.34_678.2965m/z",15.345,678.2965,"",null,"✓",null,0.3663,"[2M+NH4]+",998,null,null,"PD_C",null,"2-[4-(1,2-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol","C15H22O8",330.1315,null,"","HMDB0033068",85257985,"IVGOVXXPQSIWEF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10230,54,"15.36_818.4596m/z",15.363,818.4596,"",null,"✓",null,2.1514,"[M+NH4]+",921,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11-methyldodecanoyl)oxy]-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C37H70O14P2",800.4241,null,"","HMDB0274946","","YYTPWVRHALSMOV-MYJPDKKXSA-N","Human Metabolome Database"]
[1,10596,30,"15.36_842.4595m/z",15.363,842.4595,"",{"$nulls":3},1.9471,"[M+NH4]+",999,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(10-methyldodecanoyl)oxy]-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C39H70O14P2",824.4241,null,"","HMDB0274267","","SFVNTHIWQLPWDZ-RGAJJEQMSA-N","Human Metabolome Database"]
[1,10284,3,"15.36_806.4666m/z",15.363,806.4666,"",{"$nulls":3},2.2608,"[M+H-H2O]+",896,null,null,"PD_D",null,"2-[(6-{[4,5-dihydroxy-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol","C43H69NO14",823.4718,null,"","HMDB0029373",131750862,"WNUZFFNCQHQMDD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,1705,98,"15.39_553.2807m/z",15.386,553.2807,"",{"$nulls":3},3.5059,"[2M+Na]+",982,null,null,"PD_C",null,"methyl({3-[(2Z)-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine","C18H19NO",265.1467,null,"58534-46-6","HMDB0060840",5353833,"HVKCEFHNSNZIHO-YBEGLDIGSA-N","Human Metabolome Database"]
[1,7098,4,"15.39_266.1106m/z",15.386,266.1106,"",{"$nulls":3},1.9517,"[M+NH4]+",1000,null,null,"PD_C",956394415,"3-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid","C10H11F3N2O2",248.0773,null,956394415,null,null,"NSHHJMBUPYGXKS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,6055,2,"15.41_297.1817m/z",15.408,297.1817,"",{"$nulls":3},2.9644,"[M+CH3OH+H]+",999,null,null,"PD_C",null,"N-hydroxy-N'-phenyloctanediamide","C14H20N2O3",264.1474,null,"149647-78-9","HMDB0015568",5311,"WAEXFXRVDQXREF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,522,32,"15.43_666.4354m/z",15.429,666.4354,"",{"$nulls":3},4.7676,"[M+H-NH3]+",990,null,null,"PD_C",null,"[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-(pentadecanoyloxy)propoxy]phosphonic acid","C38H67O8P",682.4574,null,"","HMDB0114822",131821878,"DWRDXUMVXYZWAA-SVSQXTJPSA-N","Human Metabolome Database"]
[1,9838,21,"15.43_269.6427m/z",15.429,269.6427,"",{"$nulls":3},1.2607,"[M+H+Na]2+",982,null,null,"PD_C","DTXSID6047286","Candoxatril","C29H41NO7",515.2883,null,"",null,null,"ZTWZVMIYIIVABD-OEMFJLHTSA-N","ToxCast"]
[1,4872,1,"15.45_477.3552m/z",15.455,477.3552,"",null,"✓",null,4.5787,"[M+H-H2O]+",976,null,null,"PD_C",null,"15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one","C29H50O6",494.3607,null,"80483-89-2","HMDB0030423",4285635,"HJIKODJJEORHMZ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5991,1,"15.50_364.2605n",15.502,"347.2573, 387.2500, 365.2678","[M+H-H2O]+, [M+Na]+, [M+H]+",364.2605,"✓",null,2.2334,"[M+H-H2O]+, [M+Na]+, [M+H]+",997,918,null,"PD_A",41692244,"16,16-Dimethylprostaglandin A1","C22H36O4",364.2614,null,41692244,null,null,"CTQQHQGBBMYJPT-DZFVFWAGSA-N","HR_MSMS_NIST 2020 Pos (Part 5)"]
[1,3428,17,"15.50_530.2596m/z",15.502,530.2596,"",{"$nulls":3},1.4854,"[2M+3H2O+2H]2+",963,null,null,"PD_C",null,"[(2R)-2-(acetyloxy)-3-{[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphonic acid","C25H41O9P",516.2488,null,"","HMDB0266496","","SLCRLHJWXLCYFV-PXBSWECCSA-N","Human Metabolome Database"]
[1,9837,18,"15.53_431.1875m/z",15.528,431.1875,"",{"$nulls":3},2.946,"[2M+Na]+",980,null,null,"PD_C",69134538,"Pentanedioic acid, 2-hydroxy, 1,5-diethyl ester","C9H16O5",204.0998,null,69134538,null,null,"DYLHSDCNOUDICA-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,8968,10,"15.55_461.2206m/z",15.551,461.2206,"",null,"✓",null,4.8841,"[2M+H]+",997,382,null,"PD_A",199443431,"N-(2-Furylmethyl)-N'-(4-methylphenyl)urea","C13H14N2O2",230.1055,null,199443431,null,null,"CQEUVINXJWQPOV-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,513,8,"15.55_466.3284m/z",15.551,466.3284,"",{"$nulls":3},2.3147,"[M+K]+",986,null,null,"PD_C",null,"3-[(8-methylheptadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C25H49NO4",427.3662,null,"","HMDB0240871","","ZNHKTYJMJRVHHM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,8968,28,"15.55_461.2206m/z",15.551,461.2206,"",null,"✓",null,4.8841,"[2M+H]+",997,null,null,"PD_C",81172114,"5-(2-Hydroxyethyl)-6-methyl-2-phenyl-4(3H)-pyrimidinone","C13H14N2O2",230.1055,null,81172114,null,null,"WRPNQJIOXYMNKD-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,1178,19,"15.57_527.7801m/z",15.574,527.7801,"",{"$nulls":3},4.8187,"[M+2Na]2+",988,null,null,"PD_C",null,"{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid","C48H89N3O15P2",1009.5769,null,"","HMDB0006978",53477922,"PDCWLWQTNQCGRI-KTSAPKHVSA-N","Human Metabolome Database"]
[1,1715,57,"15.59_524.2989m/z",15.592,524.2989,"",null,"✓",null,1.6526,"[M-e]+",943,null,null,"PD_C",1217865003,"(3E,7E,11E,15E)-5,9,13,17,18-Pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid","C28H44O9",524.2985,null,1217865003,null,null,"YKAQENKKQWMYFZ-SLELSECNSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,12718,19,"15.59_269.6425m/z",15.592,269.6425,"",null,"✓",null,0.4778,"[M+H+Na]2+",999,null,null,"PD_C",null,"(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid","C29H41NO7",515.2883,null,"118785-03-8","HMDB0014754","","ZTWZVMIYIIVABD-OEMFJLHTSA-N","Human Metabolome Database"]
[1,4560,1,"15.61_537.3069m/z",15.613,537.3069,"",null,"✓",null,1.9729,"[M+H]+",947,827,null,"PD_A",0,"(3.beta.,9.Xi.)-3-(.beta.-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide","C29H44O9",536.2985,{"$nulls":4},"CMHWMOGWFZWDMR-GRIHHVLPSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,4711,4,"15.63_599.3215m/z",15.635,599.3215,"",{"$nulls":3},0.577,"[M-e]+",922,null,null,"PD_C",null,"(2-{[(2R)-3-(acetyloxy)-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C30H50NO9P",599.3223,null,"","HMDB0288850","","NEVYRWMOUYNDAT-PPYPTXHUSA-N","Human Metabolome Database"]
[1,2713,83,"15.63_821.4828m/z",15.635,821.4828,"",{"$nulls":3},1.2596,"[M-e]+",889,null,null,"PD_D",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid","C44H72NO11P",821.4843,null,"","HMDB0282615","","UKDAVVZGKBJYGD-FGJLOTAHSA-N","Human Metabolome Database"]
[1,5611,75,"15.66_480.3446m/z",15.658,480.3446,"",null,"✓",null,0.8869,"[M+K]+",958,null,null,"PD_C",null,"3-(nonadecanoyloxy)-4-(trimethylazaniumyl)butanoate","C26H51NO4",441.3818,null,"","HMDB0241562",139917646,"GWKZIORVZQMWMC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9328,66,"15.66_633.4707m/z",15.658,633.4707,"",{"$nulls":3},2.9388,"[M+CH3OH+H]+",996,null,null,"PD_C",null,"(2S)-2-(dodecanoyloxy)-3-hydroxypropyl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate","C37H60O6",600.439,null,"","HMDB0294770","","BONNSLAUGGHIHR-VFCLSVBRSA-N","Human Metabolome Database"]
[1,2298,7,"15.68_421.2703m/z",15.684,421.2703,"",{"$nulls":3},0.5303,"[M+2Na]2+",993,null,null,"PD_C",null,"[(2R)-3-(docosanoyloxy)-2-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphonic acid","C45H81O9P",796.5618,null,"","HMDB0265552","","TYVUGFBEQBZIRX-LUERLMHRSA-N","Human Metabolome Database"]
[1,2298,37,"15.68_421.2703m/z",15.684,421.2703,"",{"$nulls":3},0.5303,"[M+2Na]2+",993,null,null,"PD_C",null,"[(2R)-2-{[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxy}-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphonic acid","C45H81O9P",796.5618,null,"","HMDB0266471","","IWHAEOGVBZYFJJ-VTMYUHNHSA-N","Human Metabolome Database"]
[1,11751,48,"15.68_825.5710m/z",15.684,825.571,"",{"$nulls":3},2.2553,"[M+Na]+",994,null,null,"PD_C",null,"(2-{[(2S,3R)-3-hydroxy-2-{7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanamido}octadecyl phosphono]oxy}ethyl)trimethylazanium","C43H83N2O9P",802.5836,null,"","HMDB0290499","","OLKXZUPPUQSCHG-YWAWUKLGSA-N","Human Metabolome Database"]
[1,6046,20,"15.71_441.2678m/z",15.708,441.2678,"",{"$nulls":3},0.4714,"[M+H+Na]2+",974,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2,3-bis(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C42H84O13P2",858.5387,null,"","HMDB0013504",49859651,"UZNYMWWMHBZMLI-IOLBBIBUSA-N","Human Metabolome Database"]
[1,6806,22,"15.71_447.3078m/z",15.708,447.3078,"",{"$nulls":3},4.1612,"[2M+3H2O+2H]2+",986,null,null,"PD_C",null,"4-(2-{4-[2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]phenoxy}ethyl)morpholine","C29H39NO2",433.2981,null,"","HMDB0254827",65952,"OUQPTBCOEKUHBH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6362,1,"15.73_491.2977m/z",15.734,491.2977,"",null,"✓",null,0.4288,"[M+Na]+, [M+H-2H2O]+",998,904,null,"PD_A",0,"(3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside","C26H44O7",468.3087,{"$nulls":4},"CBBMPSOESPMWIC-YMQRZTHDSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,10843,26,"15.76_457.7927m/z",15.758,457.7927,"",null,"✓",null,2.9789,"[M+2H]2+",992,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C48H84NO13P",913.568,null,"","HMDB0289360","","FTVGWWUXAPKKKC-WKUNYMOBSA-N","Human Metabolome Database"]
[1,7311,11,"15.78_809.4882m/z",15.779,809.4882,"",{"$nulls":3},3.4522,"[M+2Na]2+",999,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]propoxy]phosphinic acid","C91H146O17P2",1573.0035,null,"","HMDB0056909",131767283,"CKJCDHXDLULJLY-ANEIDAJBSA-N","Human Metabolome Database"]
[1,10276,44,"15.78_528.2905m/z",15.779,528.2905,"",null,"✓",null,0.4482,"[M+2Na]2+",977,null,null,"PD_C",null,"(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C53H91N2O12PS",1010.603,null,"","HMDB0289045","","DSHGNHDPLCINQM-HTDQSCGBSA-N","Human Metabolome Database"]
[1,8762,31,"15.80_493.3038m/z",15.802,493.3038,"",null,"✓",null,0.3156,"[2M+Na]+",776,null,null,"PD_D",null,"(1R,2R)-2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol","C14H21NO2",235.1572,null,"931115-27-4","HMDB0060849",10105488,"QNPPIKMBCJUUTG-OCCSQVGLSA-N","Human Metabolome Database"]
[1,7749,4,"15.83_480.3740m/z",15.826,480.374,"",{"$nulls":3},3.329,"[M+2Na]2+",818,null,null,"PD_D",null,"(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate","C61H102O5",914.7727,null,"","HMDB0054338",131764935,"LUQLTFNFANKATO-ZFESUOFBSA-N","Human Metabolome Database"]
[1,2196,33,"15.85_319.1569m/z",15.852,319.1569,"",{"$nulls":3},1.035,"[M+K]+",1000,null,null,"PD_C",21409267,"Depropionylfentanyl","C19H24N2",280.1939,null,21409267,null,null,"ZCMDXDQUYIWEKB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,6741,52,"15.85_445.2919m/z",15.852,445.2919,"",null,"✓",null,4.5957,"[M+2Na-H]+",999,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 10-methylundecanoate","C23H44O5",400.3189,null,"","HMDB0092905",131802084,"YOOKUAPBKLVNFX-NRFANRHFSA-N","Human Metabolome Database"]
[1,11788,51,"15.85_781.4717m/z",15.852,781.4717,"",{"$nulls":3},1.9817,"[M+H]+",983,null,null,"PD_C",58316419,"Saikosaponin B2","C42H68O13",780.466,null,58316419,null,null,"WRYJYFCCMSVEPQ-ORAXXRKOSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,2107,1,"15.87_507.3043m/z",15.874,507.3043,"",{"$nulls":3},1.0248,"[M+H]+",960,null,null,"PD_C",null,"2-(2-amino-3-methylbutanamido)-N-{4-[(diaminomethylidene)amino]-1-[(4-nitrophenyl)carbamoyl]butyl}-4-methylpentanamide","C23H38N8O5",506.2965,null,"","HMDB0250804",9870847,"ZNKZJCICBFSACN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4781,86,"15.87_493.2532m/z",15.874,493.2532,"",null,"✓",null,3.5618,"[M+H-NH3]+",997,null,null,"PD_C",null,"(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-{4-[2-hydroxy-3-({2-[(morpholine-4-carbonyl)amino]ethyl}amino)propoxy]phenyl}propanoate","C25H39N3O8",509.2737,null,"","HMDB0253969",9914270,"WMDSZGFJQKSLLH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11106,8,"15.87_394.7447m/z",15.874,394.7447,"",{"$nulls":3},1.1917,"[M+2Na]2+",998,null,null,"PD_C",null,"(2-{[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium","C40H74NO9P",743.5101,null,"","HMDB0285673","","SISUQRFZSRIWEI-GTALXIRMSA-N","Human Metabolome Database"]
[1,4431,33,"15.87_752.5178m/z",15.874,752.5178,"",{"$nulls":3},1.1618,"[M+2H]2+",851,null,null,"PD_D",null,"[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid","C85H148O17P2",1503.0192,null,"","HMDB0058114",131768416,"GDUPBPFSOABWBB-ACDIJLGFSA-N","Human Metabolome Database"]
[1,8039,3,"15.87_456.7737m/z",15.874,456.7737,"",{"$nulls":3},4.4133,"[M+H+Na]2+",637,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid","C49H80NO11P",889.5469,null,"","HMDB0284822","","RNHWZONLAHAYJM-UQZSJNIDSA-N","Human Metabolome Database"]
[1,5929,89,"15.89_531.3272m/z",15.893,531.3272,"",{"$nulls":3},3.6007,"[M+2H+Na]3+",999,null,null,"PD_C",null,"[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy][(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C91H142O17P2",1568.9722,null,"","HMDB0057833",131768135,"JRXGHCKHINCGKJ-YDYJGPHVSA-N","Human Metabolome Database"]
[1,12392,1,"15.89_221.1531m/z",15.893,221.1531,"",{"$nulls":3},2.4023,"[2M+H]+",1000,null,null,"PD_C",497381,"Norcamphor","C7H10O",110.0732,null,497381,null,null,"KPMKEVXVVHNIEY-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 4)"]
[1,1306,5,"15.91_603.3115m/z",15.915,603.3115,"",{"$nulls":3},4.5854,"[2M+Na]+",994,null,null,"PD_C",null,"(3R)-3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C13H24NO6",290.1598,null,"102636-83-9","HMDB0061677",91826562,"BSVHAXJKBCWVDA-SNVBAGLBSA-O","Human Metabolome Database"]
[1,9903,32,"15.91_352.1918n",15.915,397.1665,"[M+2Na-H]+",352.1918,"✓",null,1.6018,"[M+2Na-H]+",992,null,null,"PD_C",null,"(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium","C22H26NO3",352.1913,null,"7020-55-5","HMDB0014909","","HOOSGZJRQIVJSZ-NNBUQUNQSA-N","Human Metabolome Database"]
[1,12595,29,"15.91_425.7664m/z",15.915,425.7664,"",null,"✓",null,3.0108,"[M+2H]2+",880,null,null,"PD_D",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C46H76NO11P",849.5156,null,"","HMDB0282313","","BQYRSDSVYKZGMI-BDGRXKHSSA-N","Human Metabolome Database"]
[1,4298,39,"15.94_320.2230m/z",15.936,320.223,"",{"$nulls":3},2.9958,"[M+H-H2O]+",979,null,null,"PD_C",null,"3-(dodeca-3,6,9-trienoyloxy)-4-(trimethylazaniumyl)butanoate","C19H31NO4",337.2253,null,"","HMDB0241271","","XACPFWUODFDQBJ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9770,49,"15.94_767.5048m/z",15.936,767.5048,"",{"$nulls":3},1.6768,"[2M+3H2O+2H]2+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-{[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C41H72NO9P",753.4945,null,"","HMDB0260994","","RRACJDLCOXTEMV-ABKLBHDRSA-N","Human Metabolome Database"]
[1,12415,11,"15.94_349.2043m/z",15.936,349.2043,"",null,"✓",null,0.7261,"[M+K]+",997,null,null,"PD_C","DTXSID4048191","4,4'-Methylenebis(2,6-diethylaniline)","C21H30N2",310.2409,null,"",null,null,"NWIVYGKSHSJHEF-UHFFFAOYSA-N","ToxCast"]
[1,6132,2,"15.96_223.1687m/z",15.961,223.1687,"",{"$nulls":3},2.1407,"[M+H-2H2O]+",998,null,null,"PD_C",null,"1,10-diethyl decanedioate","C14H26O4",258.1831,null,"110-40-7","HMDB0040429",8049,"ONKUXPIBXRRIDU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12082,70,"15.96_743.4629m/z",15.961,743.4629,"",null,"✓",null,2.1897,"[M+H-2H2O]+",991,null,null,"PD_C",null,"[(2R)-3-{[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphonic acid","C43H71O10P",778.4785,null,"","HMDB0263766","","KKXOMPGWZQVIEL-BBHYNVLTSA-N","Human Metabolome Database"]
[1,12082,100,"15.96_743.4629m/z",15.961,743.4629,"",null,"✓",null,2.2889,"[M+H-H2O]+",991,null,null,"PD_C",null,"[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphonic acid","C43H69O9P",760.4679,null,"","HMDB0263970","","TUJBFNMLMNIQOI-COXYOHTOSA-N","Human Metabolome Database"]
[1,7199,7,"15.98_353.2556m/z",15.979,353.2556,"",{"$nulls":3},0.0565,"[M+2Na]2+",965,null,null,"PD_C",null,"(2R)-2-hydroxy-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propyl octadecanoate","C41H72O6",660.5329,null,"","HMDB0295813","","VUPCFFOWAJNSHG-HPQLCKJKSA-N","Human Metabolome Database"]
[1,9812,10,"15.98_487.3391m/z",15.979,487.3391,"",null,"✓",null,4.6609,"[M+2Na-H]+",997,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 12-methyltetradecanoate","C26H50O5",442.3658,null,"","HMDB0092921",131802092,"SUFHSDJUHDNGCN-CGAIIQECSA-N","Human Metabolome Database"]
[1,6766,22,"15.98_333.2894m/z",15.979,333.2894,"",{"$nulls":3},2.1615,"[M+2H+Na]3+",791,null,null,"PD_D",null,"(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-(octadecyloxy)propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate","C65H114O5",974.8666,null,"","HMDB0054620",131765192,"NJXSGKNOYZZXBR-JBANNPETSA-N","Human Metabolome Database"]
[1,656,37,"16.03_335.2549m/z",16.028,335.2549,"",null,"✓",null,2.3335,"[M+2Na]2+",968,null,null,"PD_C",null,"(2S)-2-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propyl 12-methyltetradecanoate","C38H72O6",624.5329,null,"","HMDB0071481",131778286,"VMEDPWUTARQSOD-HTIIIDOHSA-N","Human Metabolome Database"]
[1,656,67,"16.03_335.2549m/z",16.028,335.2549,"",null,"✓",null,2.3335,"[M+2Na]2+",968,null,null,"PD_C",null,"(2R)-1-(decanoyloxy)-3-(octanoyloxy)propan-2-yl 14-methylhexadecanoate","C38H72O6",624.5329,null,"","HMDB0072627",131779422,"QJRQZHMENATVLA-ICBMVRCQSA-N","Human Metabolome Database"]
[1,4468,1,"16.03_431.2468m/z",16.028,431.2468,"",null,"✓",null,3.7963,"[M+CH3OH+H]+",987,null,null,"PD_C",557795194,"Sunitinib","C22H27FN4O2",398.2118,null,557795194,null,null,"WINHZLLDWRZWRT-ATVHPVEESA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,438,1,"16.05_378.7455m/z",16.051,378.7455,"",{"$nulls":3},3.6087,"[M+2H]2+",956,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid","C40H70NO10P",755.4737,null,"","HMDB0012339",52926030,"WVTMWTSFRLILBN-BRIYTLMISA-N","Human Metabolome Database"]
[1,1770,8,"16.05_475.3390m/z",16.051,475.339,"",null,"✓",null,0.8312,"[M+Na]+",995,null,null,"PD_C",null,"(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol","C27H48O5",452.3502,null,"","HMDB0062421",5284212,"OXSBBBPDYVCAKC-JZXYSUIZSA-N","Human Metabolome Database"]
[1,4766,54,"16.05_489.2522m/z",16.051,489.2522,"",null,"✓",null,2.8395,"[M+H+Na]2+",986,null,null,"PD_C",null,"[(1R,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,21,22,23,24-heptahydroxy-19-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,8,16-trioxo-2,4,7-trioxa-3lambda5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate","C49H79O16P",954.5106,null,"","HMDB0277507","","RBKKZYLSBYEQOY-CSMXFXOWSA-N","Human Metabolome Database"]
[1,6238,70,"16.05_823.5631m/z",16.051,823.5631,"",{"$nulls":3},4.3934,"[M+NH4]+",931,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid","C45H76NO9P",805.5258,null,"","HMDB0262148","","DSHVDQFUXAHKSG-VJJCFDPBSA-N","Human Metabolome Database"]
[1,6328,76,"16.05_383.2551m/z",16.051,383.2551,"",{"$nulls":3},1.6481,"[M+H+Na]2+",956,null,null,"PD_C",null,"[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-[(18-methylnonadecanoyl)oxy]propoxy]phosphonic acid","C41H75O9P",742.5149,null,"","HMDB0268231","","XBOMNASXTRSLEJ-YEOZSVLKSA-N","Human Metabolome Database"]
[1,11134,21,"16.05_681.4480m/z",16.051,681.448,"",{"$nulls":3},1.3873,"[M+H-H2O]+",984,null,null,"PD_C",null,"[(2R)-2-{[(5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphonic acid","C38H67O9P",698.4523,null,"","HMDB0263172","","BNPWCFZUWFQNSN-SHTZUMLGSA-N","Human Metabolome Database"]
[1,11134,97,"16.05_681.4480m/z",16.051,681.448,"",{"$nulls":3},1.7711,"[M+K]+",867,null,null,"PD_D",null,"(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoate","C40H66O6",642.4859,null,"","HMDB0295347","","WLVAWJSTGLQRFN-FQEMWOTJSA-N","Human Metabolome Database"]
[1,12752,31,"16.05_822.5603m/z",16.051,822.5603,"",null,"✓",null,4.6731,"[M+H-2H2O]+",882,null,null,"PD_D",null,"(2S)-2-amino-3-({[(2R)-3-(docosanoyloxy)-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C46H84NO11P",857.5782,null,"","HMDB0282928","","WOEZEANUYDYVFW-WKYXFVBPSA-N","Human Metabolome Database"]
[1,10053,38,"16.08_483.3274m/z",16.076,483.3274,"",{"$nulls":3},4.3402,"[M+2H+Na]3+",994,null,null,"PD_C",null,"[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2S)-3-({[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C79H142O17P2",1424.9722,null,"","HMDB0058395",131768677,"MEUXJRIQACZORV-GQLZAKMJSA-N","Human Metabolome Database"]
[1,2720,11,"16.10_269.2257m/z",16.096,269.2257,"",null,"✓",null,2.1403,"[M+H-2H2O]+",990,905,null,"PD_A",132830785,"Epimetendiol","C20H32O2",304.2402,null,132830785,null,null,"UMCBDWHORFFLCD-ULWYFIRJSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,3993,18,"16.10_672.5456m/z",16.096,672.5456,"",null,"✓",null,0.1555,"[M+H-NH3]+",928,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(icosanoyloxy)propyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate","C43H76O6",688.5642,null,"","HMDB0296240","","BKYXCICASSNSAH-QQEQULAYSA-N","Human Metabolome Database"]
[1,9923,2,"16.10_327.2199m/z",16.096,327.2199,"",null,"✓",null,1.8026,"[M-e]+",987,null,null,"PD_C",895155950,"Methanone, [1-(5-hydroxypentyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-","C21H29NO2",327.2198,null,895155950,null,null,"AFWBYMXUEMOBRP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7231,79,"16.12_289.2517m/z",16.115,289.2517,"",null,"✓",null,2.8869,"[M+H-H2O]+",1000,null,null,"PD_C",493015740,"Pinolenic acid ethyl ester","C20H34O2",306.2559,null,493015740,null,null,"VNRWOSFYACMRHX-UCVSHGSNSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,11005,93,"16.12_201.1321m/z",16.115,201.1321,"",null,"✓",null,3.8924,"[M+2H+Na]3+",997,null,null,"PD_C",null,"[(2R)-3-(decanoyloxy)-2-[(14-methylhexadecanoyl)oxy]propoxy]phosphonic acid","C30H59O8P",578.3948,null,"","HMDB0115608",131822264,"GOHCLHZNXOVYEB-PLYLYKGUSA-N","Human Metabolome Database"]
[1,1974,47,"16.14_363.2646m/z",16.139,363.2646,"",null,"✓",null,1.2939,"[M+2H]2+",951,null,null,"PD_C",null,"(2-{[(2S,3R,4E,8Z)-3-hydroxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienamido]heptadeca-4,8-dien-1-yl phosphono]oxy}ethyl)trimethylazanium","C40H73N2O7P",724.5155,null,"","HMDB0290444","","PYFDEKXCKKAUFI-KZVGOICXSA-N","Human Metabolome Database"]
[1,12701,5,"16.14_503.4090m/z",16.139,503.409,"",{"$nulls":3},1.0969,"[M+CH3OH+H]+",988,null,null,"PD_C",32208450,"Ursolic acid methyl ester","C31H50O3",470.376,null,32208450,null,null,"YCBSMEKEDOHEQI-QHQGJMPNSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,11635,82,"16.14_373.2712m/z",16.139,373.2712,"",null,"✓",null,0.2454,"[M+2Na]2+",892,null,null,"PD_D",null,"(2S)-1-hydroxy-3-[(19-methylicosanoyl)oxy]propan-2-yl (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate","C44H76O6",700.5642,null,"","HMDB0300306","","BWIFXQWZUXQGQS-FBJFGVJMSA-N","Human Metabolome Database"]
[1,7126,11,"16.16_423.3075m/z",16.161,423.3075,"",null,"✓",null,1.4971,"[M+Na]+",999,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 10-methylundecanoate","C23H44O5",400.3189,null,"","HMDB0092905",131802084,"YOOKUAPBKLVNFX-NRFANRHFSA-N","Human Metabolome Database"]
[1,8356,47,"16.16_540.4985m/z",16.161,540.4985,"",null,"✓",null,4.0677,"[M+2H]2+",907,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(tetracosanoyloxy)propyl (15Z)-tetracos-15-enoate","C71H130O6",1078.9867,null,"","HMDB0047301",131758144,"HVYPYDQOAFEWIC-SRQIEBNISA-N","Human Metabolome Database"]
[1,992,3,"16.19_676.3107m/z",16.186,676.3107,"",null,"✓",null,2.7336,"[2M+NH4]+",992,null,null,"PD_C",null,"1-(2-aminoacetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboxamide","C17H19N3O4",329.1376,null,"","HMDB0252834",3999440,"UTDVHCQTKWTQEA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,12099,1,"16.21_104.1068m/z",16.207,104.1068,"",null,"✓",null,2.1229,"[M-e]+",999,998,null,"PD_A",62497,"Choline cation","C5H14NO",104.1075,null,62497,null,null,"OEYIOHPDSNJKLS-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,4880,1,"16.21_445.7820m/z",16.207,445.782,"",null,"✓",null,2.7703,"[M+2H]2+",913,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid","C49H80NO11P",889.5469,null,"","HMDB0284822","","RNHWZONLAHAYJM-UQZSJNIDSA-N","Human Metabolome Database"]
[1,10463,46,"16.21_424.7582m/z",16.207,424.7582,"",{"$nulls":3},2.1508,"[M+2H]2+",990,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C46H74NO11P",847.4999,null,"","HMDB0282572","","IJEFCTXVVVELET-YDOARCCFSA-N","Human Metabolome Database"]
[1,12099,95,"16.21_104.1068m/z",16.207,104.1068,"",null,"✓",null,1.7079,"[M+NH4]+",1000,null,null,"PD_C",115184,"2-Methyl-3-buten-2-ol","C5H10O",86.0732,null,115184,null,null,"HNVRRHSXBLFLIG-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,2704,66,"16.23_349.2109m/z",16.229,349.2109,"",null,"✓",null,1.7757,"[M+2Na-H]+",990,null,null,"PD_C",132830785,"Epimetendiol","C20H32O2",304.2402,null,132830785,null,null,"UMCBDWHORFFLCD-ULWYFIRJSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,8218,67,"16.23_267.1440m/z",16.229,267.144,"",{"$nulls":3},4.2541,"[2M+3H2O+2H]2+",992,null,null,"PD_C",null,"butyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate","C13H19NO4",253.1314,null,"","HMDB0253881",23274845,"QDMOINLDXCZCEK-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10326,34,"16.23_872.5752m/z",16.229,872.5752,"",null,"✓",null,2.4696,"[M-e]+",990,null,null,"PD_C",null,"[(2R)-3-{[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-2-[(18-methylicosanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid","C47H85O12P",872.5779,null,"","HMDB0270916","","PSHXVZPCTPPAFF-ROCHMSLVSA-N","Human Metabolome Database"]
[1,3832,4,"16.25_487.3391m/z",16.246,487.3391,"",null,"✓",null,0.6081,"[M+Na]+",998,null,null,"PD_C",null,"(1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one","C28H48O5",464.3502,null,"121468-16-4","HMDB0301790",10961603,"VYUIKSFYFRVQLF-ZTLCDWFCSA-N","Human Metabolome Database"]
[1,4137,51,"16.25_604.4652m/z",16.246,604.4652,"",{"$nulls":3},1.73,"[2M+3H2O+2H]2+",991,null,null,"PD_C",null,"(2R)-2-hydroxy-3-(tridecanoyloxy)propyl (5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate","C36H62O6",590.4546,null,"","HMDB0294863","","XPPJMXKJVIUODZ-MYVDQTGJSA-N","Human Metabolome Database"]
[1,9833,3,"16.25_501.3185m/z",16.246,501.3185,"",{"$nulls":3},0.3365,"[M+Na]+",997,null,null,"PD_C",141360885,"Polyporusterone A","C28H46O6",478.3294,null,141360885,null,null,"KQBCIGPPRFLKLS-VVHPDZBTSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,11630,79,"16.25_515.2564m/z",16.246,515.2564,"",{"$nulls":3},1.9796,"[M+H+Na]2+",992,null,null,"PD_C",null,"{[(1R,3S)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid","C49H84O17P2",1006.5184,null,"","HMDB0280549","","FIBNTKYDWJYYDI-MZABTWEQSA-N","Human Metabolome Database"]
[1,5037,8,"16.27_771.5358m/z",16.265,771.5358,"",null,"✓",null,2.028,"[2M+3H2O+2H]2+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphinic acid","C41H76NO9P",757.5258,null,"","HMDB0261178","","VTNGSTTWPRASEL-LZNJSTGQSA-N","Human Metabolome Database"]
[1,5037,14,"16.27_771.5358m/z",16.265,771.5358,"",null,"✓",null,2.028,"[2M+3H2O+2H]2+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphinic acid","C41H76NO9P",757.5258,null,"","HMDB0261252","","UHPDYVPPTYMUCU-BMFMIWMTSA-N","Human Metabolome Database"]
[1,9413,43,"16.27_501.3547m/z",16.265,501.3547,"",null,"✓",null,4.3955,"[M+2Na-H]+",996,null,null,"PD_C",null,"(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate","C27H52O5",456.3815,null,"","HMDB0093027",151838,"OQQOAWVKVDAJOI-VWLOTQADSA-N","Human Metabolome Database"]
[1,11939,27,"16.27_566.4390m/z",16.265,566.439,"",null,"✓",null,4.5587,"[M+NH4]+",983,null,null,"PD_C",null,"(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoate","C33H56O6",548.4077,null,"","HMDB0294421","","SXGVQCYZKXGLON-ZFFCAALASA-N","Human Metabolome Database"]
[1,880,1,"16.31_223.1344m/z",16.314,223.1344,"",{"$nulls":3},0.8106,"[M+H-H2O]+",990,null,null,"PD_C",99011026,"Imiquimod","C14H16N4",240.1375,null,99011026,null,null,"DOUYETYNHWVLEO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7605,41,"16.31_394.2608m/z",16.314,394.2608,"",{"$nulls":3},2.8665,"[M+2H]2+",985,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C42H75O11P",786.5047,null,"","HMDB0268577","","DWTQBRDVDLTEFX-YFPRGOPOSA-N","Human Metabolome Database"]
[1,997,6,"16.31_721.5073m/z",16.314,721.5073,"",null,"✓",null,0.7349,"[M+H+Na]2+",716,null,null,"PD_D",null,"[2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(19-methylicosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(14-methylhexadecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid","C78H148O17P2",1419.0192,null,"","HMDB0072943","","HBFJTDYTYLIUFG-HFPBWJHSSA-N","Human Metabolome Database"]
[1,997,45,"16.31_721.5073m/z",16.314,721.5073,"",null,"✓",null,0.7349,"[M+H+Na]2+",716,null,null,"PD_D",null,"[2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(14-methylpentadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(20-methylhenicosanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid","C78H148O17P2",1419.0192,null,"","HMDB0079263","","AWNFFSIDSOTUAT-GCUQAOBSSA-N","Human Metabolome Database"]
[1,10968,21,"16.34_545.3813m/z",16.34,545.3813,"",null,"✓",null,0.1018,"[M+Na]+",990,null,null,"PD_C",null,"(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (9Z,11E)-13-oxooctadeca-9,11-dienoate","C31H54O6",522.392,null,"","HMDB0294509","","LKPGTDYJFFMYBU-RPPWYTEBSA-N","Human Metabolome Database"]
[1,10968,51,"16.34_545.3813m/z",16.34,545.3813,"",null,"✓",null,4.1996,"[M+H-H2O]+",987,null,null,"PD_C",null,"(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl decanoate","C33H54O7",562.387,null,"","HMDB0294469","","KHXDHIVPAIGKTL-JMSVQENWSA-N","Human Metabolome Database"]
[1,6048,59,"16.37_497.2398m/z",16.367,497.2398,"",{"$nulls":3},3.6098,"[M+CH3OH+H]+",998,null,null,"PD_C",null,"(2S,3S,4S,5R,6S)-6-{[(13R,14R,15S)-13,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid","C24H32O9",464.2046,null,"2479-91-6","HMDB0010335",160638,"UZKIAJMSMKLBQE-WTSDUJKYSA-N","Human Metabolome Database"]
[1,4283,24,"16.39_389.2656m/z",16.393,389.2656,"",null,"✓",null,1.7004,"[M+2Na]2+",956,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(18-methylicosanoyl)oxy]propan-2-yl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate","C44H76O8",732.554,null,"","HMDB0298034","","FXWBQTHKZIEUEP-YLYHZFQTSA-N","Human Metabolome Database"]
[1,4462,94,"16.39_289.1917m/z",16.393,289.1917,"",null,"✓",null,2.1553,"[M+H-H2O]+",996,null,null,"PD_C",1345982242,".beta.-Alanine, N-[2-[(3-hexylphenyl)amino]-2-oxoethyl]-","C17H26N2O3",306.1943,null,1345982242,null,null,"JXZQHAWCGSVWRW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,56,7,"16.42_289.6775m/z",16.419,289.6775,"",{"$nulls":3},4.6465,"[M+H+Na]2+",988,null,null,"PD_C",null,"2-(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)-3-(4-hydroxyphenyl)propanoic acid","C33H49NO6",555.356,null,"","HMDB0242420",71333008,"NABZNAJLBCRTJM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6949,45,"16.42_579.4232m/z",16.419,579.4232,"",{"$nulls":3},4.5066,"[2M+3H2O+2H]2+",997,null,null,"PD_C",null,"N-{1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}docosanamide","C31H55N3O6",565.4091,null,"","HMDB0249174",3228,"SAMRUMKYXPVKPA-UHFFFAOYSA-N","Human Metabolome Database"]
[1,191,74,"16.44_149.0155m/z",16.443,149.0155,"",{"$nulls":3},1.7611,"[M+H-2H2O]+",946,null,null,"PD_C",7182389,"3-Chloro-4'-hydroxypropiophenone","C9H9ClO2",184.0291,null,7182389,null,null,"QRXBKSZGQHXBDO-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,4998,45,"16.44_571.4333m/z",16.443,571.4333,"",{"$nulls":3},4.4261,"[M+2Na-H]+",994,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(12-methyltridecanoyl)oxy]propyl 13-methyltetradecanoate","C32H62O5",526.4597,null,"","HMDB0093358",131799797,"WHKKJQZJKCGMCK-PMERELPUSA-N","Human Metabolome Database"]
[1,6291,26,"16.44_763.5174m/z",16.443,763.5174,"",{"$nulls":3},3.5697,"[M-e]+",988,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid","C43H74NO8P",763.5152,null,"","HMDB0009325",53479751,"NPCBFYGJTIPFKS-XRINCNGYSA-N","Human Metabolome Database"]
[1,6291,56,"16.44_763.5174m/z",16.443,763.5174,"",{"$nulls":3},3.5697,"[M-e]+",988,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(1E)-hexadec-1-en-1-yloxy]-3-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}propoxy]phosphinic acid","C43H74NO8P",763.5152,null,"","HMDB0285249","","ZWXSQXQFJITWQR-UELHVQMLSA-N","Human Metabolome Database"]
[1,3512,3,"16.46_501.2660m/z",16.465,501.266,"",{"$nulls":3},4.6115,"[M+H+Na]2+",962,null,null,"PD_C",null,"2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol","C48H82O20",978.5399,null,"227758-58-9","HMDB0035285",5250,"QCCQLRNQOAQMKU-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7170,1,"16.46_468.3213n",16.465,"469.3286, 491.3106, 513.2926","[M+H]+, [M+Na]+, [M+2Na-H]+",468.3213,"✓",null,2.9249,"[M+H]+, [M+Na]+, [M+2Na-H]+",999,null,null,"PD_C",null,"3-[(10-nitrooctadeca-9,12-dienoyl)oxy]-4-(trimethylazaniumyl)butanoate","C25H44N2O6",468.3199,null,"","HMDB0241883","","OGQJTGWTOCQMOM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10009,5,"16.46_223.1688m/z",16.465,223.1688,"",null,"✓",null,1.6494,"[M+H-2H2O]+",998,null,null,"PD_C",26118616,"10-(Acetyloxy)decyl acetate","C14H26O4",258.1831,null,26118616,null,null,"NMOLZWLFORPIME-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,11841,16,"16.46_581.4398m/z",16.465,581.4398,"",{"$nulls":3},2.5075,"[M+CH3OH+H]+",969,null,null,"PD_C",null,"(2R)-2-hydroxy-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propyl decanoate","C33H56O6",548.4077,null,"","HMDB0294411","","QKCXVIIEEHQNJV-RZDHMOBCSA-N","Human Metabolome Database"]
[1,11841,46,"16.46_581.4398m/z",16.465,581.4398,"",{"$nulls":3},2.5075,"[M+CH3OH+H]+",969,null,null,"PD_C",null,"(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate","C33H56O6",548.4077,null,"","HMDB0294441","","NEDFZWSENJWQPF-CZOOLMLUSA-N","Human Metabolome Database"]
[1,9532,29,"16.49_520.3738n",16.488,"521.3811, 543.3633, 503.3704","[M+H]+, [M+Na]+, [M+H-H2O]+",520.3738,"✓",null,4.9459,"[M+H]+, [M+Na]+, [M+H-H2O]+",993,null,null,"PD_C",null,"(2S)-2-hydroxy-3-(octanoyloxy)propyl (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate","C31H52O6",520.3764,null,"","HMDB0297082","","FTKZZBGSVQOUHC-KDBBPVMGSA-N","Human Metabolome Database"]
[1,1909,76,"16.51_483.3439m/z",16.511,483.3439,"",null,"✓",null,1.1718,"[M+Na]+",987,null,null,"PD_C",null,"(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one","C29H48O4",460.3553,null,"121044-89-1","HMDB0301793",14607938,"VWEHHIHNZFXYIU-DFEYTUJKSA-N","Human Metabolome Database"]
[1,12694,27,"16.51_483.2223m/z",16.511,483.2223,"",null,"✓",null,4.9087,"[2M+Na]+",992,null,null,"PD_C",910618143,"2-(6-Hydroxyhexyl)-3-methylidenebutanedioic acid","C11H18O5",230.1154,null,910618143,null,null,"DHVXMTMJTVCPBB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 8)"]
[1,2912,12,"16.54_467.8101m/z",16.537,467.8101,"",{"$nulls":3},1.6125,"[M+H+Na]2+",998,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-(tetracosanoyloxy)propoxy]phosphoryl}oxy)propanoic acid","C50H90NO11P",911.6252,null,"","HMDB0283609","","GSJAEWDOZWWBNV-DMQDNIAUSA-N","Human Metabolome Database"]
[1,11226,2,"16.54_542.3117n",16.537,581.2802,"[M+K]+",542.3117,"✓",null,2.3148,"[M+K]+",979,null,null,"PD_C",1396553528,"5-(Diaminomethylideneamino)-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoic acid","C29H42N4O6",542.3104,null,1396553528,null,null,"FVWRHZWMISXFKU-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,11244,4,"16.56_316.2394n",16.562,"317.2467, 355.2027","[M+H]+, [M+K]+",316.2394,"✓",null,2.6421,"[M+H]+, [M+K]+",998,953,null,"PD_A",0,"5-[(2Z,8Z)-Pentadeca-2,8-dienyl]benzene-1,3-diol","C21H32O2",316.2402,{"$nulls":4},"RBMKZBCHFBGXFK-WRKWTSPFSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,4825,17,"16.56_401.7702m/z",16.562,401.7702,"",{"$nulls":3},0.2257,"[M+2Na]2+",902,null,null,"PD_C",null,"{2,3-bis[(11Z)-octadec-11-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid","C42H80NO8P",757.5622,null,"","HMDB0112969",131820085,"LKIXPFWTPURWGW-RYOQUFEFSA-N","Human Metabolome Database"]
[1,11675,97,"16.56_638.5717m/z",16.562,638.5717,"",null,"✓",null,0.1082,"[M+NH4]+",963,null,null,"PD_C",null,"2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z)-octadec-9-enoate","C39H72O5",620.538,null,"","HMDB0056197",5497165,"DRAWQKGUORNASA-CLFAGFIQSA-N","Human Metabolome Database"]
[1,9495,20,"16.58_603.5343m/z",16.585,603.5343,"",null,"✓",null,0.5669,"[M+H-H2O]+",970,730,null,"PD_A",34487268,"1-Stearoyl-2-linoleoyl-sn-glycerol","C39H72O5",620.538,null,34487268,null,null,"AJMZUFBKADIAKC-SKTOPKGQSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,937,92,"16.58_443.3488m/z",16.585,443.3488,"",{"$nulls":3},1.7279,"[M+2Na]2+",960,null,null,"PD_C",null,"(2S)-1-(hexadecanoyloxy)-3-(pentadecanoyloxy)propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C54H96O6",840.7207,null,"","HMDB0043686",131754806,"JJZZYRISLJLXBF-KXNCFOMHSA-N","Human Metabolome Database"]
[1,4133,20,"16.58_635.4858m/z",16.585,635.4858,"",null,"✓",null,0.1344,"[M+Na]+",991,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]propan-2-yl (9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoate","C36H68O7",612.4965,null,"","HMDB0299041","","WVBWQYPYQVPUFN-BHEQALPMSA-N","Human Metabolome Database"]
[1,4540,1,"16.58_315.2278m/z",16.585,315.2278,"",null,"✓",null,0.2603,"[2M+H]+",999,null,null,"PD_C",14328520,"D-.alpha.-Cyclohexylglycine","C8H15NO2",157.1103,null,14328520,null,null,"WAMWSIDTKSNDCU-SSDOTTSWSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,6431,84,"16.58_385.1847m/z",16.585,385.1847,"",{"$nulls":3},0.3793,"[2M+3H2O+2H]2+",995,null,null,"PD_C",121817650,"(2E)-3-(3,4-Dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide","C21H25NO5",371.1733,null,121817650,null,null,"OZNUPWACHHUIKC-JXMROGBWSA-N","HR_MSMS_NIST 2020 Pos (Part 11)"]
[1,6954,41,"16.58_611.4889m/z",16.585,611.4889,"",{"$nulls":3},1.2647,"[M+CH3OH+H]+",966,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(12-methyltridecanoyl)oxy]propyl (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate","C35H62O6",578.4546,null,"","HMDB0298904","","LIAFIRZQTDUDFZ-SGOMVJOESA-N","Human Metabolome Database"]
[1,10242,31,"16.58_431.3497m/z",16.585,431.3497,"",null,"✓",null,2.5216,"[M+H+Na]2+",930,null,null,"PD_C",null,"(2S)-1-(pentadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C54H94O6",838.705,null,"","HMDB0042722",131753859,"ZWWTYQLIPVRGSB-NSDWCIHOSA-N","Human Metabolome Database"]
[1,11552,77,"16.58_637.4414m/z",16.585,637.4414,"",null,"✓",null,3.9314,"[M+Na]+",990,null,null,"PD_C",null,"(2R)-2-hydroxy-3-(tridecanoyloxy)propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate","C38H62O6",614.4546,null,"","HMDB0294987","","ZEHGHFAPMMLOMG-RZJOREQDSA-N","Human Metabolome Database"]
[1,12635,8,"16.58_589.4438m/z",16.585,589.4438,"",null,"✓",null,4.2698,"[2M+H]+",996,null,null,"PD_C",54232585,"9-Oxo-10(E),12(E)-octadecadienoic acid","C18H30O3",294.2195,null,54232585,null,null,"LUZSWWYKKLTDHU-SIGMCMEVSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,6450,25,"16.61_688.5573m/z",16.606,688.5573,"",null,"✓",null,4.152,"[2M+3H2O+2H]2+",924,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(nonadecanoyloxy)propyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate","C42H74O6",674.5485,null,"","HMDB0296036","","HUZXHMMBHYEIQP-CTGDGACBSA-N","Human Metabolome Database"]
[1,6450,92,"16.61_688.5573m/z",16.606,688.5573,"",null,"✓",null,4.152,"[2M+3H2O+2H]2+",924,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(17-methyloctadecanoyl)oxy]propan-2-yl (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate","C42H74O6",674.5485,null,"","HMDB0299787","","WGEXYOUZCXURAO-KCLLDGLDSA-N","Human Metabolome Database"]
[1,5505,70,"16.63_735.5504m/z",16.629,735.5504,"",{"$nulls":3},4.1442,"[M+Na]+",991,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(18-methylnonadecanoyl)oxy]propan-2-yl (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate","C45H76O6",712.5642,null,"","HMDB0300122","","YGFKCRXXHTZHBI-VOADQWOWSA-N","Human Metabolome Database"]
[1,2340,18,"16.65_631.4545m/z",16.655,631.4545,"",null,"✓",null,3.6062,"[M+H-H2O]+",989,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate","C38H64O8",648.4601,null,"","HMDB0297619","","QRAVEUKEYSOIKI-SRFHSDEMSA-N","Human Metabolome Database"]
[1,3372,65,"16.65_513.2174m/z",16.655,513.2174,"",{"$nulls":3},3.4884,"[2M+H]+",989,null,null,"PD_C",null,"1-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione","C11H16N2O5",256.1059,null,"","HMDB0246885",3371855,"KTCKNHCDUKONFQ-UHFFFAOYSA-N","Human Metabolome Database"]
[1,10838,84,"16.68_587.4281m/z",16.677,587.4281,"",null,"✓",null,0.1235,"[M+Na]+",993,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(10-methyldodecanoyl)oxy]propyl (9Z,11E)-13-oxooctadeca-9,11-dienoate","C34H60O6",564.439,null,"","HMDB0297378","","KLFOWASICYZPPE-MQANHNEXSA-N","Human Metabolome Database"]
[1,5301,18,"16.70_637.5016m/z",16.703,637.5016,"",null,"✓",null,3.5901,"[M+CH3OH+H]+",994,null,null,"PD_C",null,"(2S)-3-hydroxy-2-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propyl tetradecanoate","C37H64O6",604.4703,null,"","HMDB0295021","","AHJVSRBUYFCQBM-SUOOUYMCSA-N","Human Metabolome Database"]
[1,5301,48,"16.70_637.5016m/z",16.703,637.5016,"",null,"✓",null,3.5901,"[M+CH3OH+H]+",994,null,null,"PD_C",null,"(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate","C37H64O6",604.4703,null,"","HMDB0295051","","ANUOZDSYOFIIHO-KMDWMGAHSA-N","Human Metabolome Database"]
[1,10619,89,"16.70_209.0782m/z",16.703,209.0782,"",{"$nulls":3},1.1734,"[M+Na]+",1000,null,null,"PD_C",null,"1-methylcyclohexane-1,2-dicarboxylic acid","C9H14O4",186.0892,null,"","HMDB0243937",114473,"PMUPSYZVABJEKC-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3136,85,"16.73_635.4236m/z",16.729,635.4236,"",{"$nulls":3},3.8208,"[M+2Na-H]+",995,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(10-methyldodecanoyl)oxy]propyl (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate","C36H62O6",590.4546,null,"","HMDB0297290","","KDTNCGUTAAGQPT-AIQSWNKSSA-N","Human Metabolome Database"]
[1,5443,33,"16.73_391.2271m/z",16.729,391.2271,"",null,"✓",null,0.8481,"[M+H-H2O]+",996,null,null,"PD_C",78916424,"Amorfrutin B","C26H32O4",408.2301,null,78916424,null,null,"DKNIJLWIVUCTHW-CPNJWEJPSA-N","HR_MSMS_NIST 2020 Pos (Part 6)"]
[1,12383,81,"16.73_637.4080m/z",16.729,637.408,"",null,"✓",null,4.9119,"[M+2Na-H]+",997,null,null,"PD_C",null,"(2S)-2-(dodecanoyloxy)-3-hydroxypropyl (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate","C35H60O7",592.4339,null,"","HMDB0294686","","KTRHYZGWBPDUGW-WKKGKDSISA-N","Human Metabolome Database"]
[1,5523,46,"16.75_373.2707m/z",16.754,373.2707,"",null,"✓",null,1.6321,"[M+2Na]2+",971,null,null,"PD_C",null,"(2R)-2-hydroxy-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}propyl henicosanoate","C44H76O6",700.5642,null,"","HMDB0296569","","SNPPXOWQNCVDPG-XNKRRLKSSA-N","Human Metabolome Database"]
[1,6206,86,"16.75_517.3501m/z",16.754,517.3501,"",null,"✓",null,4.2351,"[M+H-H2O]+",996,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl octanoate","C31H50O7",534.3557,null,"","HMDB0297130","","GLFLILKSBWKHDL-KHLWWLAZSA-N","Human Metabolome Database"]
[1,4369,40,"16.78_633.4701m/z",16.779,633.4701,"",null,"✓",null,3.6738,"[M+H-H2O]+",990,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl 12-methyltetradecanoate","C38H66O8",650.4758,null,"","HMDB0297530","","KUBODJYYTWPCJY-KZJWDEEMSA-N","Human Metabolome Database"]
[1,7944,40,"16.78_699.4764m/z",16.779,699.4764,"",{"$nulls":3},0.2516,"[M+H+Na]2+",931,null,null,"PD_C",null,"[(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy][(2R)-3-({[(2R)-2-(hexadecanoyloxy)-3-{[(8Z)-16-oxohexadec-8-en-1-yl]oxy}propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C75H140O17P2",1374.9566,null,"","HMDB0110955","","GWGNHTFSOQOMFI-SYRLELAKSA-N","Human Metabolome Database"]
[1,7944,70,"16.78_699.4764m/z",16.779,699.4764,"",{"$nulls":3},1.5552,"[M+2Na]2+",932,null,null,"PD_C",null,"[(2R)-2,3-bis(hexadecanoyloxy)propoxy][3-({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C73H142O17P2",1352.9722,null,"","HMDB0056387",49859692,"GRTNLBQYBYZCCM-ULKDXPJMSA-N","Human Metabolome Database"]
[1,10784,66,"16.78_335.2550m/z",16.779,335.255,"",null,"✓",null,2.0894,"[M+2Na]2+",969,null,null,"PD_C",null,"(2S)-2-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propyl 13-methyltetradecanoate","C38H72O6",624.5329,null,"","HMDB0072626",131779421,"BIYRXCUNSNJKBB-DHUJRADRSA-N","Human Metabolome Database"]
[1,2771,65,"16.80_543.4020m/z",16.801,543.402,"",null,"✓",null,4.7683,"[M+2Na-H]+",967,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(octanoyloxy)propyl nonadecanoate","C30H58O5",498.4284,null,"","HMDB0093997",131802584,"WAVOYYNISYBYEO-NDEPHWFRSA-N","Human Metabolome Database"]
[1,4091,1,"16.80_380.2685n",16.801,381.2758,"[M+H]+",380.2685,"✓",null,0.9573,"[M+H]+",996,null,null,"PD_C",1092443521,"6-Aminohexyl-[7-(benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-yl]amine","C22H32N6",380.2688,null,1092443521,null,null,"DNYBIOICMDTDAP-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,1105,62,"16.82_395.3125m/z",16.824,395.3125,"",null,"✓",null,1.8278,"[2M+Na]+",997,null,null,"PD_C","DTXSID2044973","Propan-2-yl 2-ethylhexanoate","C11H22O2",186.162,null,"",null,null,"","ToxCast"]
[1,3327,10,"16.82_594.4857n",16.824,"577.4824, 639.4572, 617.4752, 595.4932, 559.4719","[M+H-H2O]+, [M+2Na-H]+, [M+Na]+, [M+H]+, [M+H-2H2O]+",594.4857,"✓",null,0.433,"[M+H-H2O]+, [M+2Na-H]+, [M+Na]+, [M+H]+, [M+H-2H2O]+",996,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propan-2-yl 12-methyltetradecanoate","C36H66O6",594.4859,null,"","HMDB0297592","","MXBBKBNFPTYYKL-QARITTFUSA-N","Human Metabolome Database"]
[1,6261,33,"16.85_401.3408m/z",16.848,401.3408,"",null,"✓",null,1.5899,"[M+H]+",996,683,null,"PD_A",41294568,"1-Hydroxy Vitamin D3","C27H44O2",400.3341,null,41294568,null,null,"OFHCOWSQAMBJIW-AVJTYSNKSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,3543,1,"16.87_537.3757m/z",16.873,537.3757,"",null,"✓",null,0.7186,"[2M+3H2O+2H]2+",998,null,null,"PD_C",74389687,"1-O-Hexadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine","C26H54NO7P",523.3638,null,74389687,null,null,"HVAUUPRFYPCOCA-AREMUKBSSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,7824,31,"16.87_747.5229m/z",16.873,747.5229,"",null,"✓",null,4.1537,"[M-e]+",990,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(1Z)-hexadec-1-en-1-yloxy]propoxy]phosphinic acid","C43H74NO7P",747.5203,null,"","HMDB0009708",53479983,"CGFAXGUAOSLJRB-XNHMFJFDSA-N","Human Metabolome Database"]
[1,9876,46,"16.87_791.5489m/z",16.873,791.5489,"",null,"✓",null,3.6458,"[M-e]+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid","C45H78NO8P",791.5465,null,"","HMDB0009620",53479916,"NFAQJKOAYRWJSW-YQZJDYEPSA-N","Human Metabolome Database"]
[1,7824,20,"16.87_747.5229m/z",16.873,747.5229,"",null,"✓",null,0.8069,"[M+H+Na]2+",877,null,null,"PD_D",null,"[(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(20-methylhenicosanoyl)oxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]-3-(pentadecanoyloxy)propoxy]phosphinic acid","C82H152O17P2",1471.0505,null,"","HMDB0231952","","ADTSNMHKJPDLQI-DDCANGJGSA-N","Human Metabolome Database"]
[1,1114,44,"16.93_501.3549m/z",16.925,501.3549,"",null,"✓",null,4.9116,"[M+2Na-H]+",995,null,null,"PD_C",null,"3-(dodecanoyloxy)-2-hydroxypropyl dodecanoate","C27H52O5",456.3815,null,"","HMDB0093028",101758,"KUVAEMGNHJQSMH-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4215,2,"16.93_423.2388m/z",16.925,423.2388,"",{"$nulls":3},0.4847,"[M+H-H2O]+, [M+CH3OH+H]+, [M+NH4]+",989,null,null,"PD_C",0,"Phe-Phe-Lys","C24H32N4O4",440.2424,{"$nulls":4},"RBRNEFJTEHPDSL-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 1)"]
[1,6753,89,"16.93_780.5518m/z",16.925,780.5518,"",null,"✓",null,0.5608,"[M+Na]+",993,null,null,"PD_C",null,"[2-(methylamino)ethoxy]({3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy})phosphinic acid","C42H80NO8P",757.5622,null,"","HMDB0113169",131820284,"NXXPILGSJJWTEC-MLWYYCKJSA-N","Human Metabolome Database"]
[1,9447,22,"16.93_771.4713m/z",16.925,771.4713,"",{"$nulls":3},4.0624,"[M-e]+",957,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-(tetradecanoyloxy)-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid","C40H70NO11P",771.4686,null,"","HMDB0280802","","ZRVWSTXHGCLYSS-NDGOYUKXSA-N","Human Metabolome Database"]
[1,10524,11,"16.93_644.4819m/z",16.925,644.4819,"",{"$nulls":3},3.9816,"[2M+NH4]+",981,null,null,"PD_C",null,"3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]tridec-5-enoate","C17H31NO4",313.2253,null,"","HMDB0250918",129628702,"RFZSTXLXYYWMQV-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4554,15,"16.95_609.4336m/z",16.947,609.4336,"",null,"✓",null,3.9407,"[M+H-H2O]+",991,null,null,"PD_C",null,"(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl 10-methylundecanoate","C35H62O9",626.4394,null,"","HMDB0298388","","NXXKMJAYLSAVLT-LLHHCSHOSA-N","Human Metabolome Database"]
[1,5851,5,"16.95_663.4550m/z",16.947,663.455,"",null,"✓",null,3.4529,"[M+2Na-H]+",994,null,null,"PD_C",null,"(2S)-3-hydroxy-2-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}propyl pentadecanoate","C38H66O6",618.4859,null,"","HMDB0295187","","HKMWCRLAURZEKH-XWCIQZIYSA-N","Human Metabolome Database"]
[1,8317,4,"16.95_228.2087n",16.947,"211.2054, 229.2156, 261.2419","[M+H-H2O]+, [M+H]+, [M+CH3OH+H]+",228.2087,"✓",null,0.8947,"[M+H-H2O]+, [M+H]+, [M+CH3OH+H]+",998,null,null,"PD_C",null,"2,4-dipentyl-1,3-dioxane","C14H28O2",228.2089,null,"202188-46-3","HMDB0032318",526993,"JTGGXBHDIVDFHP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9626,54,"16.95_605.3966m/z",16.947,605.3966,"",{"$nulls":3},4.764,"[M+2H]2+",928,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-(decanoyloxy)-2-(dodecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid","C63H118O17P2",1208.7844,null,"","HMDB0188815","","MEQTVRVTVAYXCR-SFBLJFEOSA-N","Human Metabolome Database"]
[1,11235,29,"16.95_601.4807m/z",16.947,601.4807,"",null,"✓",null,3.1633,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propan-2-yl pentadecanoate","C38H66O6",618.4859,null,"","HMDB0295196","","IIOCITLHQPDPCE-NTUVFZIWSA-N","Human Metabolome Database"]
[1,633,39,"16.97_937.5807m/z",16.971,937.5807,"",null,"✓",null,0.6918,"[M+H-2H2O]+",986,null,null,"PD_C",null,"[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C51H89O15P",972.5939,null,"","HMDB0277733","","GBWBYKAIMZGFPY-UFYQQEPXSA-N","Human Metabolome Database"]
[1,1709,41,"16.97_818.5310m/z",16.971,818.531,"",{"$nulls":3},0.5056,"[M+Na]+",985,null,null,"PD_C",null,"trimethyl(2-{[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propyl phosphono]oxy}ethyl)azanium","C44H78NO9P",795.5414,null,"","HMDB0286568","","GXBXPNHZCLWQRK-DTVLFOKMSA-N","Human Metabolome Database"]
[1,6090,89,"16.97_550.3923m/z",16.971,550.3923,"",{"$nulls":3},2.4917,"[M+H-NH3]+",999,null,null,"PD_C",null,"(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-one","C40H54O2",566.4124,null,"16796-12-6","HMDB0040743",87443362,"XSEQEJQPEDASKY-RCMIEKQSSA-N","Human Metabolome Database"]
[1,11414,55,"16.97_597.4490m/z",16.971,597.449,"",null,"✓",null,3.7824,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(10-methyldodecanoyl)oxy]propyl (4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoate","C38H62O6",614.4546,null,"","HMDB0297446","","AEMQWIHDZDMTJI-OJTOXYIQSA-N","Human Metabolome Database"]
[1,2580,61,"17.00_362.3296m/z",16.997,362.3296,"",{"$nulls":3},2.9975,"[M+2H]2+",909,null,null,"PD_C",null,"(2S)-1-[(14-methylhexadecanoyl)oxy]-3-(octanoyloxy)propan-2-yl heptadecanoate","C45H86O6",722.6424,null,"","HMDB0071406",131778212,"DXBUIHUROZEQJZ-QWRJABQPSA-N","Human Metabolome Database"]
[1,4688,11,"17.00_455.3491m/z",16.997,455.3491,"",null,"✓",null,1.0182,"[M+2Na]2+",928,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate","C56H96O6",864.7207,null,"","HMDB0043045",131754176,"LDWHFXYROBXTCC-BKUFMLQHSA-N","Human Metabolome Database"]
[1,4782,3,"17.00_357.3146m/z",16.997,357.3146,"",null,"✓",null,1.4904,"[M+H-H2O]+",981,null,null,"PD_C",52483224,"1,3-Benzenediol, 5-(10-nonadecenyl)-, (Z)-","C25H42O2",374.3185,null,52483224,null,null,"KQGVEZGOGSMUMX-KTKRTIGZSA-N","HR_MSMS_NIST 2020 Pos (Part 9)"]
[1,31,52,"17.00_821.6633m/z",16.997,821.6633,"",null,"✓",null,0.4462,"[M+Na]+",868,null,null,"PD_D",null,"(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate","C51H90O6",798.6737,null,"","HMDB0048070",131758911,"WJWQEGJNNYAEMU-PZMZSIAASA-N","Human Metabolome Database"]
[1,1763,72,"17.02_545.3035m/z",17.022,545.3035,"",null,"✓",null,0.6655,"[M+2Na]2+",957,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2,3-bis(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(11-methyldodecanoyl)oxy]propoxy]phosphinic acid","C51H98O17P2",1044.6279,null,"","HMDB0116993",131823602,"SFRBQHVHLIUTOJ-PUFIIWKJSA-N","Human Metabolome Database"]
[1,7707,11,"17.02_899.7106m/z",17.022,899.7106,"",null,"✓",null,0.7826,"[M+Na]+",980,null,null,"PD_C",null,"(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-(tetradecanoyloxy)propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate","C57H96O6",876.7207,null,"","HMDB0042446",131753583,"XQZHORWWMGIUNV-MTGAIHJTSA-N","Human Metabolome Database"]
[1,9431,20,"17.02_406.7585m/z",17.022,406.7585,"",null,"✓",null,3.0103,"[M+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphinic acid","C43H74NO11P",811.4999,null,"","HMDB0261703","","ARCURTQPSYFPIZ-VTRPXQHOSA-N","Human Metabolome Database"]
[1,1447,6,"17.05_180.1162m/z",17.047,180.1162,"",null,"✓",null,4.8509,"[M+H-H2O]+",999,null,null,"PD_C",10461980,"2-Cyclohexylidene-2-phenylacetonitrile","C14H15N",197.1204,null,10461980,null,null,"ZHOOOLQOWQVYOE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,2651,62,"17.05_433.3648m/z",17.047,433.3648,"",null,"✓",null,0.9334,"[M+2Na]2+",938,null,null,"PD_C",null,"(2R)-3-(hexadecanoyloxy)-2-[(11-methyldodecanoyl)oxy]propyl icosanoate","C52H100O6",820.752,null,"","HMDB0062940",131770615,"PPLDRSCPSBEMIO-ANFMRNGASA-N","Human Metabolome Database"]
[1,11306,8,"17.05_665.4390m/z",17.047,665.439,"",null,"✓",null,0.0196,"[M+K]+",995,null,null,"PD_C",null,"(2S)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-hydroxypropyl 10-methyldodecanoate","C36H66O8",626.4758,null,"","HMDB0297466","","RBJNBIOECGAXIY-PZIZNRHQSA-N","Human Metabolome Database"]
[1,2227,2,"17.07_617.4387m/z",17.072,617.4387,"",null,"✓",null,0.109,"[M+Na]+",993,null,null,"PD_C",null,"3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-7-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one","C35H62O7",594.4496,null,"191936-12-6","HMDB0031398",75052023,"QCICHLFBIUXRKT-UHFFFAOYSA-N","Human Metabolome Database"]
[1,2227,32,"17.07_617.4387m/z",17.072,617.4387,"",null,"✓",null,4.0796,"[M+H]+",991,null,null,"PD_C",null,"(2S)-3-(dodecanoyloxy)-2-hydroxypropyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate","C37H60O7",616.4339,null,"","HMDB0294752","","RGGFKVPUQQEEKW-QVEMSMTISA-N","Human Metabolome Database"]
[1,6510,79,"17.07_425.3643m/z",17.072,425.3643,"",null,"✓",null,2.6696,"[M+H-NH3]+",984,null,null,"PD_C",null,"3-[(7-methyloctadecanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C26H51NO4",441.3818,null,"","HMDB0240889","","LUNOCQKMTYCQSD-UHFFFAOYSA-N","Human Metabolome Database"]
[1,7589,70,"17.10_551.4071m/z",17.099,551.4071,"",null,"✓",null,0.3787,"[M+K]+",992,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 18-methylnonadecanoate","C31H60O5",512.4441,null,"","HMDB0092943",131802102,"ZPSDHNXGYIPARO-LJAQVGFWSA-N","Human Metabolome Database"]
[1,9802,2,"17.10_551.3697m/z",17.099,551.3697,"",{"$nulls":3},1.7927,"[M+Na]+",982,null,null,"PD_C",null,"2-[5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid","C33H52O5",528.3815,null,"","HMDB0256070",316448,"VDYCLYGKCGVBHN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,848,74,"17.13_862.5566m/z",17.125,862.5566,"",null,"✓",null,0.2886,"[M+Na]+",989,null,null,"PD_C",null,"trimethyl(2-{[(2R)-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium","C46H82NO10P",839.5676,null,"","HMDB0289674","","NSGPFHQAWDBJTD-NLFGUBLZSA-N","Human Metabolome Database"]
[1,1116,4,"17.13_364.7283m/z",17.125,364.7283,"",{"$nulls":3},0.5316,"[M+2H]2+",976,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid","C38H66NO10P",727.4424,null,"","HMDB0112293",52926032,"ZBGNLOGGVFPDKN-DZWVQNSRSA-N","Human Metabolome Database"]
[1,5268,1,"17.15_657.4701m/z",17.15,657.4701,"",null,"✓",null,0.0881,"[M+Na]+",995,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate","C38H66O7",634.4809,null,"","HMDB0295263","","KCGXFUFWUFNRTJ-CAASODKTSA-N","Human Metabolome Database"]
[1,1024,73,"17.18_603.4961m/z",17.177,603.4961,"",null,"✓",null,4.445,"[M+H-NH3]+",991,null,null,"PD_C",null,"(5R,6Z,8E,10E,12S,14Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-5,12-dihydroxyicosa-6,8,10,14-tetraenamide","C38H69NO5",619.5176,null,"","HMDB0289959","","QSHVGOUJAKCLDB-SIKUTFATSA-N","Human Metabolome Database"]
[1,1526,6,"17.18_436.7735m/z",17.177,436.7735,"",null,"✓",null,1.2028,"[M+2Na]2+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-2-(icosanoyloxy)propoxy]phosphinic acid","C45H82NO10P",827.5676,null,"","HMDB0261893","","SUQJYCBTILZBHL-PUKAKJLDSA-N","Human Metabolome Database"]
[1,5819,49,"17.18_371.2824m/z",17.177,371.2824,"",{"$nulls":3},4.6143,"[M+2H]2+",923,null,null,"PD_C",null,"(2-{[(2S,3R,4E)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienamido]octadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium","C41H77N2O7P",740.5468,null,"","HMDB0290529","","KNHNQPUBJMCSCK-YRMOFVLASA-N","Human Metabolome Database"]
[1,1589,76,"17.20_647.4859m/z",17.202,647.4859,"",null,"✓",null,3.6101,"[M+CH3OH+H]+",989,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(10-methyldodecanoyl)oxy]propan-2-yl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate","C38H62O6",614.4546,null,"","HMDB0297431","","QHNWTRMEOLQOTM-WNOUEMFISA-N","Human Metabolome Database"]
[1,2156,6,"17.20_457.3648m/z",17.202,457.3648,"",null,"✓",null,0.8585,"[M+2Na]2+",927,null,null,"PD_C",null,"(2S)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-(pentadecanoyloxy)propan-2-yl icosanoate","C56H100O6",868.752,null,"","HMDB0043099",131754227,"FJPYWYMJSHDQQS-JFPYFZDWSA-N","Human Metabolome Database"]
[1,7044,54,"17.20_573.4126m/z",17.202,573.4126,"",null,"✓",null,3.8324,"[M+H-2H2O]+",996,null,null,"PD_C",null,"(2R)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl dodecanoate","C35H60O8",608.4288,null,"","HMDB0294667","","QGEJUXXXIZWEDC-CXQGSRGKSA-N","Human Metabolome Database"]
[1,10232,89,"17.20_459.3809m/z",17.202,459.3809,"",null,"✓",null,2.5742,"[M+H+Na]2+",926,null,null,"PD_C",null,"(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C58H102O6",894.7676,null,"","HMDB0050892",131761623,"CFMXJJZKVYQBAU-DYVSQEMTSA-N","Human Metabolome Database"]
[1,12352,18,"17.20_431.2465m/z",17.202,431.2465,"",null,"✓",null,0.8606,"[M+2Na]2+",931,null,null,"PD_C",null,"[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(15-methylhexadecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid","C43H77O12P",816.5153,null,"","HMDB0271641","","YFWJYVUDHPSSMQ-BMTLNFHOSA-N","Human Metabolome Database"]
[1,1431,48,"17.23_597.4127m/z",17.229,597.4127,"",null,"✓",null,0.2887,"[M+Na]+",996,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(10-methylundecanoyl)oxy]propyl (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate","C35H58O6",574.4233,null,"","HMDB0298431","","SPCMTTYGGRTVRP-UNVQTTEXSA-N","Human Metabolome Database"]
[1,9264,82,"17.23_773.6634m/z",17.229,773.6634,"",null,"✓",null,0.6162,"[M+Na]+",987,null,null,"PD_C",null,"(2R)-3-(dodecanoyloxy)-2-(octanoyloxy)propyl 22-methyltricosanoate","C47H90O6",750.6737,null,"","HMDB0069580",131776709,"JGPSWDHZHQZPCC-USYZEHPZSA-N","Human Metabolome Database"]
[1,9814,87,"17.23_430.7725m/z",17.229,430.7725,"",null,"✓",null,4.1063,"[M+H+Na]2+",988,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H80NO10P",837.552,null,"","HMDB0286448","","LODKVNXOPRQANQ-DVPZRDQWSA-N","Human Metabolome Database"]
[1,5561,11,"17.26_449.7815m/z",17.256,449.7815,"",null,"✓",null,1.3133,"[M+H+Na]2+",946,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy}propoxy]phosphinic acid","C49H82NO10P",875.5676,null,"","HMDB0284920","","DFODDLFBHBKXDP-XDPHLEBSSA-N","Human Metabolome Database"]
[1,6879,8,"17.26_568.4274m/z",17.256,568.4274,"",null,"✓",null,0.2398,"[M-e]+",951,null,null,"PD_C",null,"(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol","C40H56O2",568.428,null,"52842-48-5","HMDB0003415",10210008,"KBPHJBAIARWVSC-IRHPOQNPSA-N","Human Metabolome Database"]
[1,7269,45,"17.26_419.3491m/z",17.256,419.3491,"",null,"✓",null,1.0906,"[M+2Na]2+",989,null,null,"PD_C",null,"(2R)-2-[(10-methyldodecanoyl)oxy]-3-(tetradecanoyloxy)propyl icosanoate","C50H96O6",792.7207,null,"","HMDB0063771",131771419,"QOGLLNLRGLLPPU-PRCKHXDNSA-N","Human Metabolome Database"]
[1,9378,34,"17.26_633.5066m/z",17.256,633.5066,"",null,"✓",null,0.2953,"[M+Na]+",998,null,null,"PD_C",null,"(2S)-1-[(10-methyldodecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 10-methyldodecanoate","C37H70O6",610.5172,null,"","HMDB0072523",131779320,"CNEZJCOLHGRWFT-PZIMRNDGSA-N","Human Metabolome Database"]
[1,9879,70,"17.26_653.4542m/z",17.256,653.4542,"",null,"✓",null,3.4985,"[2M+H]+",998,null,null,"PD_C",null,"(2R,10S,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,14-diol","C22H30O2",326.2246,null,"","HMDB0060707",46781784,"ZMLDTNLDYRJTAZ-MTRZUGBVSA-N","Human Metabolome Database"]
[1,10448,43,"17.26_873.6217m/z",17.256,873.6217,"",null,"✓",null,0.1987,"[M+CH3OH+H]+",983,null,null,"PD_C",null,"[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid","C47H85O10P",840.588,null,"","HMDB0268527","","JZZPAEARPBQLAX-ZHUMLITDSA-N","Human Metabolome Database"]
[1,11258,14,"17.26_501.3551m/z",17.256,501.3551,"",null,"✓",null,4.2655,"[M+H-2H2O]+",991,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(octanoyloxy)propyl (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate","C31H52O7",536.3713,null,"","HMDB0297208","","JXQWXWUSHFEUMY-FLJTXDRDSA-N","Human Metabolome Database"]
[1,12113,36,"17.26_826.7016n",17.256,"827.7089, 849.6950","[M+H]+, [M+Na]+",826.7016,"✓",null,4.1917,"[M+H]+, [M+Na]+",986,null,null,"PD_C",null,"(2S)-1-(hexadecanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate","C53H94O6",826.705,null,"","HMDB0044170",131755238,"LKWRKLOTFPSBMY-OOSBIOLNSA-N","Human Metabolome Database"]
[1,7448,44,"17.28_455.3491m/z",17.281,455.3491,"",null,"✓",null,1.0639,"[M+2Na]2+",938,null,null,"PD_C",null,"(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(pentadecanoyloxy)propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate","C56H96O6",864.7207,null,"","HMDB0052861",131763512,"ZHEFGUAHPHYNEA-KYJOBDKCSA-N","Human Metabolome Database"]
[1,1729,37,"17.31_645.4702m/z",17.307,645.4702,"",null,"✓",null,3.5779,"[M+H]+",965,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate","C39H64O7",644.4652,null,"","HMDB0295152","","XULLSCUQMGGEIS-XFYKPWBFSA-N","Human Metabolome Database"]
[1,7209,13,"17.31_671.4864m/z",17.307,671.4864,"",null,"✓",null,1.0936,"[M+Na]+",963,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(14-methylpentadecanoyl)oxy]propan-2-yl (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate","C39H68O7",648.4965,null,"","HMDB0299212","","FREVHQDMBCHIEV-ACDHNECASA-N","Human Metabolome Database"]
[1,11700,41,"17.31_529.4229m/z",17.307,529.4229,"",null,"✓",null,3.8977,"[M+H-2H2O]+",990,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(tridecanoyloxy)propyl (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate","C34H60O6",564.439,null,"","HMDB0294998","","PBMDRGCCGAVMTA-YRFZJEFXSA-N","Human Metabolome Database"]
[1,12773,20,"17.31_695.4863m/z",17.307,695.4863,"",null,"✓",null,0.8709,"[M+Na]+",987,null,null,"PD_C",null,"(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate","C41H68O7",672.4965,null,"","HMDB0295568","","NTABNYABDQMHDO-MZSMZCPMSA-N","Human Metabolome Database"]
[1,5956,100,"17.33_870.5921m/z",17.333,870.5921,"",null,"✓",null,2.8278,"[2M+3H2O+2H]2+",991,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(19-methylicosanoyl)oxy]propoxy]phosphinic acid","C47H85O11P",856.583,null,"","HMDB0271991","","STMSWLGHAZKAMB-SKKBVCSESA-N","Human Metabolome Database"]
[1,613,1,"17.38_697.1860m/z",17.384,697.186,"",null,"✓",null,0.373,"[2M+H]+",992,null,null,"PD_C",309277869,"1-[(2-Nitrophenyl)sulfonyl]-4-(2-pyridinyl)piperazine","C15H16N4O4S",348.0892,null,309277869,null,null,"PJFNKTAOOHZYRB-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,2015,37,"17.38_827.4837m/z",17.384,827.4837,"",null,"✓",null,0.2181,"[M+K]+",907,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphinic acid","C42H77O11P",788.5204,null,"","HMDB0268926","","PFPMIIJOVVHBBD-BJVGTEELSA-N","Human Metabolome Database"]
[1,4218,40,"17.38_969.4754m/z",17.384,969.4754,"",null,"✓",null,1.8178,"[M+H-H2O]+",989,null,null,"PD_C",null,"{[(1S,6R,13Z,16R,19R,20S,21R,22R,23R,24S,25R)-6-(hexadecanoyloxy)-3,19,21,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,17-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacos-13-en-22-yl]oxy}phosphonic acid","C45H80O19P2",986.4769,null,"","HMDB0278440","","PSJKWFOLOUAVKM-VKUYIEFGSA-N","Human Metabolome Database"]
[1,5894,12,"17.38_830.4915m/z",17.384,830.4915,"",null,"✓",null,0.4865,"[M+2Na-H]+",984,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C42H76NO10P",785.5207,null,"","HMDB0112426",131819771,"BRKVTTWVSKSAAV-CUPGERDRSA-N","Human Metabolome Database"]
[1,6632,56,"17.38_694.5178m/z",17.384,694.5178,"",null,"✓",null,4.5362,"[M+H-NH3]+",946,null,null,"PD_C",null,"(2S)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl 16-methylheptadecanoate","C41H74O9",710.5333,null,"","HMDB0299615","","NHXYUWQAXWWSLR-OMZYMPMCSA-N","Human Metabolome Database"]
[1,8391,8,"17.38_699.5323m/z",17.384,699.5323,"",{"$nulls":3},0.7572,"[M+H-NH3]+",998,null,null,"PD_C",null,"(2-{[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C40H78NO7P",715.5516,null,"204983-72-2","HMDB0011207",52923882,"FZMYLOBGNYZPQO-QLSONYGBSA-N","Human Metabolome Database"]
[1,10408,14,"17.38_935.4825m/z",17.384,935.4825,"",null,"✓",null,1.4471,"[M+K]+",964,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(18-methylnonadecanoyl)oxy]-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C44H82O14P2",896.518,null,"","HMDB0275666","","FMVRGLLVABMFOF-AVRZSEDTSA-N","Human Metabolome Database"]
[1,11298,53,"17.38_425.2356m/z",17.384,425.2356,"",null,"✓",null,1.649,"[M+2Na]2+",972,null,null,"PD_C",null,"[(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propoxy]phosphonic acid","C45H73O10P",804.4941,null,"","HMDB0265898","","ZACDHZDGBXGRJB-KZLZVJNRSA-N","Human Metabolome Database"]
[1,12719,25,"17.38_666.2010m/z",17.384,666.201,"",null,"✓",null,2.8266,"[2M+NH4]+",972,null,null,"PD_C",null,"5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one","C15H16O8",324.0845,null,"","HMDB0032984",131751353,"UMXDJWMIEHQSHF-UHFFFAOYSA-N","Human Metabolome Database"]
[1,777,67,"17.38_799.5071m/z",17.384,799.5071,"",null,"✓",null,0.604,"[M+2Na]2+",840,null,null,"PD_D",null,"[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy][(2R)-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C89H150O17P2",1553.0348,null,"","HMDB0059286",131769492,"UARJJAYYMASQMY-UVVJJAEESA-N","Human Metabolome Database"]
[1,12460,8,"17.38_766.5169m/z",17.384,766.5169,"",{"$nulls":3},0.0881,"[M+H-2H2O]+",882,null,null,"PD_D",null,"(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C46H76NO8P",801.5309,null,"","HMDB0008502",52923357,"VYIXUVZBGLOKLY-BZKFZLIYSA-N","Human Metabolome Database"]
[1,8857,37,"17.41_647.4861m/z",17.41,647.4861,"",null,"✓",null,3.0099,"[M+H-H2O]+",958,null,null,"PD_C",null,"(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl 14-methylpentadecanoate","C39H68O8",664.4914,null,"","HMDB0299189","","ZWFIPGLCVFNVCV-NLAFRSLUSA-N","Human Metabolome Database"]
[1,8857,67,"17.41_647.4861m/z",17.41,647.4861,"",null,"✓",null,3.2892,"[M+CH3OH+H]+",994,null,null,"PD_C",null,"(2S)-2-hydroxy-3-(tridecanoyloxy)propyl (4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoate","C38H62O6",614.4546,null,"","HMDB0294996","","UKIIFUWHAXFVFL-LKHRCOCISA-N","Human Metabolome Database"]
[1,12604,78,"17.41_439.3666m/z",17.41,439.3666,"",{"$nulls":3},0.4657,"[M+H+Na]2+",863,null,null,"PD_D",null,"(2S)-1-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate","C55H98O6",854.7363,null,"","HMDB0048185",131759026,"MFCQOSPGYLSBFJ-NZNUXFJPSA-N","Human Metabolome Database"]
[1,7548,86,"17.44_521.3812m/z",17.436,521.3812,"",null,"✓",null,4.7553,"[M+H]+",995,null,null,"PD_C",null,"(2S)-2-hydroxy-3-(octanoyloxy)propyl (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate","C31H52O6",520.3764,null,"","HMDB0297094","","AMLAHIIHIVSQAQ-HOVMXNKSSA-N","Human Metabolome Database"]
[1,9402,3,"17.44_459.3809m/z",17.436,459.3809,"",null,"✓",null,0.0756,"[M+2Na]2+",966,null,null,"PD_C",null,"(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(pentadecanoyloxy)propan-2-yl icosanoate","C56H104O6",872.7833,null,"","HMDB0043090",131754218,"YBLMLNZYRQSOBY-LHQVXTBJSA-N","Human Metabolome Database"]
[1,11009,89,"17.44_601.4805m/z",17.436,601.4805,"",null,"✓",null,3.4909,"[M+H-H2O]+",993,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(12-methyltetradecanoyl)oxy]propyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate","C38H66O6",618.4859,null,"","HMDB0297488","","WHTSLBHXMVZZPI-DHBRSTRJSA-N","Human Metabolome Database"]
[1,3936,2,"17.46_429.3057m/z",17.462,429.3057,"",null,"✓",null,1.8018,"[2M+3H2O+2H]2+",980,null,null,"PD_C",null,"3-[(14-carboxytetradecanoyl)oxy]-4-(trimethylazaniumyl)butanoate","C22H41NO6",415.2934,null,"","HMDB0241457","","YKZFASAFVKFZJE-UHFFFAOYSA-N","Human Metabolome Database"]
[1,5880,8,"17.46_754.5277m/z",17.462,754.5277,"",null,"✓",null,0.3078,"[M+H-NH3]+",961,null,null,"PD_C",null,"[(2R)-2-(docosanoyloxy)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propoxy]phosphonic acid","C43H79O9P",770.5462,null,"","HMDB0265639","","NKHWGCMOXAIYBI-BBUIBYAOSA-N","Human Metabolome Database"]
[1,8192,57,"17.46_729.5217m/z",17.462,729.5217,"",null,"✓",null,4.1232,"[M+2H]2+",933,null,null,"PD_C",null,"[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid","C81H150O17P2",1457.0348,null,"","HMDB0058415",131768697,"PGXNRZRTRAHFHQ-MSSOXCFMSA-N","Human Metabolome Database"]
[1,9537,40,"17.46_441.2523m/z",17.462,441.2523,"",null,"✓",null,3.7259,"[M+2H]2+",996,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(14-methylhexadecanoyl)oxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C43H78O14P2",880.4867,null,"","HMDB0274473","","VVIYMOUHOMFTLI-JVLVZDJKSA-N","Human Metabolome Database"]
[1,9537,70,"17.46_441.2523m/z",17.462,441.2523,"",null,"✓",null,3.7259,"[M+2H]2+",996,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(15-methylhexadecanoyl)oxy]-2-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C43H78O14P2",880.4867,null,"","HMDB0275306","","RIXTXMVOEAEWKA-LIQOOECVSA-N","Human Metabolome Database"]
[1,11712,65,"17.46_995.4912m/z",17.462,995.4912,"",null,"✓",null,1.9245,"[M+H-H2O]+",982,null,null,"PD_C",null,"{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-[(15Z)-octadec-15-enoyloxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid","C47H82O19P2",1012.4926,null,"","HMDB0278975","","HAXREPSYODWPKV-FJVZZSHWSA-N","Human Metabolome Database"]
[1,2355,23,"17.46_861.5227m/z",17.462,861.5227,"",{"$nulls":3},0.1836,"[M+2Na-H]+",896,null,null,"PD_D",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-icos-11-enoyloxy]-2-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphinic acid","C44H81O11P",816.5517,null,"","HMDB0269549","","NTWWGJYWRFHOSO-KYQMSUDCSA-N","Human Metabolome Database"]
[1,1962,2,"17.49_540.2253m/z",17.486,540.2253,"",null,"✓",null,0.4836,"[M+H-NH3]+",998,null,null,"PD_C",null,"[(2R)-2-(acetyloxy)-3-{[(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}propoxy]phosphonic acid","C27H41O10P",556.2437,null,"","HMDB0266554","","PKOCJVZHEZJFGA-SSXSXPNQSA-N","Human Metabolome Database"]
[1,9421,2,"17.49_859.5166m/z",17.486,859.5166,"",null,"✓",null,2.2211,"[M+2Na-H]+",909,null,null,"PD_C",null,"(2-{[(2S,3R,4E,14Z)-2-[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enamido]-3-hydroxyoctadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium","C43H79N2O10P",814.5472,null,"","HMDB0290575","","IWSYJJNDWNKMJD-WFPKBTJNSA-N","Human Metabolome Database"]
[1,11394,37,"17.49_450.7892m/z",17.486,450.7892,"",null,"✓",null,1.5275,"[M+H+Na]2+",925,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}propoxy]phosphinic acid","C49H84NO10P",877.5833,null,"","HMDB0284877","","LLZMFXGHZHRUAV-IWHJUTSYSA-N","Human Metabolome Database"]
[1,12772,36,"17.49_856.5080m/z",17.486,856.508,"",null,"✓",null,0.5739,"[M+2Na-H]+",972,null,null,"PD_C",null,"(2-{[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C44H78NO10P",811.5363,null,"","HMDB0289276","","IVADTDUICSONTI-HHUZOHHFSA-N","Human Metabolome Database"]
[1,9421,31,"17.49_859.5166m/z",17.486,859.5166,"",null,"✓",null,4.6552,"[M+H-NH3]+",882,null,null,"PD_D",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C48H78NO11P",875.5312,null,"","HMDB0282333","","JUVIZFSETRSLFL-HVWGOVFSSA-N","Human Metabolome Database"]
[1,470,75,"17.51_621.4701m/z",17.513,621.4701,"",null,"✓",null,3.6857,"[M+H-H2O]+",993,null,null,"PD_C",null,"(2S)-1-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propan-2-yl 12-methyltridecanoate","C37H66O8",638.4758,null,"","HMDB0298910","","YSIQMIVTIXPSRH-JWLWEEMMSA-N","Human Metabolome Database"]
[1,2239,33,"17.51_921.6074m/z",17.513,921.6074,"",null,"✓",null,2.2128,"[2M+3H2O+2H]2+",955,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-(docosanoyloxy)-3-{[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy}propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C50H86NO11P",907.5939,null,"","HMDB0282953","","ZGCNNDFPTIVYDT-SZDIXJDWSA-N","Human Metabolome Database"]
[1,8268,11,"17.51_667.4911m/z",17.513,667.4911,"",null,"✓",null,0.4688,"[2M+Na]+",944,null,null,"PD_C",132500620,"5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid","C20H34O3",322.2508,null,132500620,null,null,"FVXAJZRADGVLQM-FVUCEDHYSA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,8387,50,"17.51_679.4914m/z",17.513,679.4914,"",null,"✓",null,0.9371,"[M+Na]+",986,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(14-methylpentadecanoyl)oxy]propyl (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate","C41H68O6",656.5016,null,"","HMDB0299295","","RLYQLNFUFLLHTO-YZTWTRNNSA-N","Human Metabolome Database"]
[1,12798,31,"17.51_794.4925m/z",17.513,794.4925,"",null,"✓",null,2.2763,"[M+Na]+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-[(9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid","C41H74NO10P",771.505,null,"","HMDB0285523","","BQQIJBXLKDBFHH-UGCPELCHSA-N","Human Metabolome Database"]
[1,2557,25,"17.54_825.6948m/z",17.538,825.6948,"",null,"✓",null,0.6715,"[M+Na]+",975,null,null,"PD_C",null,"(2R)-3-[(9Z)-tetradec-9-enoyloxy]-2-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate","C51H94O6",802.705,null,"","HMDB0047728",131758570,"UGOXVXHRRIDPMA-FMTAOWFWSA-N","Human Metabolome Database"]
[1,2557,92,"17.54_825.6948m/z",17.538,825.6948,"",null,"✓",null,2.3172,"[M+H]+",970,null,null,"PD_C",null,"(2S)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate","C53H92O6",824.6894,null,"","HMDB0049233",131760034,"JPXAPQFOKNICDF-ODHAIWKOSA-N","Human Metabolome Database"]
[1,9767,94,"17.54_573.4124m/z",17.538,573.4124,"",null,"✓",null,4.5401,"[M+H]+",993,null,null,"PD_C",null,"(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate","C35H56O6",572.4077,null,"","HMDB0294565","","JEHNMUHGXOFVQZ-ZMIALBKJSA-N","Human Metabolome Database"]
[1,11268,48,"17.54_850.5357m/z",17.538,850.5357,"",null,"✓",null,0.2708,"[M+K]+",993,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-(icosanoyloxy)-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C45H82NO9P",811.5727,null,"","HMDB0261815","","FPXARSGWTPTXHQ-TXVYOHIMSA-N","Human Metabolome Database"]
[1,9941,8,"17.54_829.5574m/z",17.538,829.5574,"",{"$nulls":3},0.8295,"[2M+3H2O+2H]2+",877,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy]phosphinic acid","C47H78NO8P",815.5465,null,"","HMDB0009596",52924826,"UKPPRUZUZZHUEZ-VXKKETNGSA-N","Human Metabolome Database"]
[1,401,31,"17.56_623.4640m/z",17.565,623.464,"",null,"✓",null,4.4884,"[M+H-2H2O]+",999,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(13-methyltetradecanoyl)oxy]propan-2-yl (4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate","C40H66O7",658.4809,null,"","HMDB0299101","","VCXYVGNMBLXXEG-PGZTXNAQSA-N","Human Metabolome Database"]
[1,1337,92,"17.56_766.5379m/z",17.565,766.5379,"",null,"✓",null,0.2685,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-(octadecanoyloxy)-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C43H78NO9P",783.5414,null,"","HMDB0261087","","IRQGPFUCPMIQPM-RVLQRAMESA-N","Human Metabolome Database"]
[1,5185,87,"17.56_708.5331m/z",17.565,708.5331,"",null,"✓",null,0.6838,"[M+H-2H2O]+",964,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid","C41H78NO8P",743.5465,null,"","HMDB0009515",53479853,"XOTZQQUUCAOSLB-ZDMXYWDMSA-N","Human Metabolome Database"]
[1,8967,49,"17.56_868.5077m/z",17.565,868.5077,"",{"$nulls":3},0.2085,"[M+2Na-H]+",993,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C45H78NO10P",823.5363,null,"","HMDB0285164","","LKEJIYHQBZIXPY-MPWWIRLSSA-N","Human Metabolome Database"]
[1,9444,1,"17.56_185.1371m/z",17.565,185.1371,"",null,"✓",null,2.3505,"[2M+3H2O+2H]2+",979,null,null,"PD_C",60142963,"Gabapentin","C9H17NO2",171.1259,null,60142963,null,null,"UGJMXCAKCUNAIE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,10497,73,"17.56_773.5116m/z",17.565,773.5116,"",null,"✓",null,0.6833,"[M+H-NH3]+",990,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C45H76NO8P",789.5309,null,"","HMDB0009621",53479917,"ISEBCERZILVOLQ-JZSQEJPHSA-N","Human Metabolome Database"]
[1,11583,53,"17.56_777.5312n",17.565,"778.5385, 800.5205","[M+H]+, [M+Na]+",777.5312,"✓",null,0.4985,"[M+H]+, [M+Na]+",968,null,null,"PD_C",null,"{3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(hexadecanoyloxy)propoxy}[2-(methylamino)ethoxy]phosphinic acid","C44H76NO8P",777.5309,null,"","HMDB0113676",131820788,"QOCIXWKQPBGFFQ-XUAUDTQZSA-N","Human Metabolome Database"]
[1,3622,27,"17.59_817.5445m/z",17.591,817.5445,"",null,"✓",null,2.1276,"[2M+3H2O+2H]2+",989,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium","C42H78NO11P",803.5312,null,"","HMDB0285614","","XEJFGHGJFMMYIA-DHUGVZBESA-N","Human Metabolome Database"]
[1,797,5,"17.62_753.5298n",17.617,"754.5371, 776.5206","[M+H]+, [M+Na]+",753.5298,"✓",null,1.3648,"[M+H]+, [M+Na]+",997,null,null,"PD_C",null,"(2-{[(2R)-3-(hexadecanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C42H76NO8P",753.5309,null,"","HMDB0007976",24778703,"USCDCOXUROEQQA-ZPWYYLPXSA-N","Human Metabolome Database"]
[1,1562,17,"17.62_633.5069m/z",17.617,633.5069,"",null,"✓",null,0.7252,"[M+Na]+",988,null,null,"PD_C",null,"(2S)-1-(dodecanoyloxy)-3-(octanoyloxy)propan-2-yl tetradecanoate","C37H70O6",610.5172,null,"","HMDB0071568",131778373,"XJEQUBKBCWQXOB-UMSFTDKQSA-N","Human Metabolome Database"]
[1,5473,25,"17.62_742.5388m/z",17.617,742.5388,"",null,"✓",null,0.9011,"[M+H]+",968,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid","C41H76NO8P",741.5309,null,"","HMDB0008996",52924330,"DCPDPBCUPLKQNQ-HPSODUDCSA-N","Human Metabolome Database"]
[1,11121,68,"17.62_844.5079m/z",17.617,844.5079,"",null,"✓",null,2.0842,"[M-e]+",989,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-{[(5S,6S,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphinic acid","C44H77O13P",844.5102,null,"","HMDB0268907","","GQJBNMWUYKVLBL-UMSYYNKHSA-N","Human Metabolome Database"]
[1,472,12,"17.64_450.2978m/z",17.643,450.2978,"",null,"✓",null,0.1432,"[M+Na]+",993,null,null,"PD_C",null,"2-(octadeca-9,12-dienamido)-3-phenylpropanoic acid","C27H41NO3",427.3086,null,"","HMDB0241982",146158338,"HKUGGWURERXWKM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6173,29,"17.64_451.3757m/z",17.643,451.3757,"",null,"✓",null,0.1361,"[2M+Na]+",995,null,null,"PD_C",null,"3-methylbutyl octanoate","C13H26O2",214.1933,null,"2035-99-6","HMDB0038729",16255,"XKWSWANXMRXDES-UHFFFAOYSA-N","Human Metabolome Database"]
[1,11089,55,"17.64_749.5120m/z",17.643,749.512,"",null,"✓",null,0.1847,"[M+H-NH3]+",958,null,null,"PD_C",null,"","C43H76NO8P",765.5309,null,"","HMDB0285322","","DODOUISYYFXYOD-JFGJQHFWSA-N","Human Metabolome Database"]
[1,11089,85,"17.64_749.5120m/z",17.643,749.512,"",null,"✓",null,0.1847,"[M+H-NH3]+",958,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid","C43H76NO8P",765.5309,null,"","HMDB0285394","","AAYJTFNAOBNSPW-DPTYMWSXSA-N","Human Metabolome Database"]
[1,836,74,"17.67_557.4177m/z",17.67,557.4177,"",null,"✓",null,4.0801,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2R)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate","C35H58O6",574.4233,null,"","HMDB0298432","","DPZLBIZZUWTUHS-UNVQTTEXSA-N","Human Metabolome Database"]
[1,2648,89,"17.70_507.4021m/z",17.696,507.4021,"",null,"✓",null,0.2386,"[M+Na]+",975,null,null,"PD_C",null,"(2S)-3-hydroxy-2-(octanoyloxy)propyl octadecanoate","C29H56O5",484.4128,null,"","HMDB0093886",15479700,"OTXDUPRFHFQSSG-MHZLTWQESA-N","Human Metabolome Database"]
[1,11683,63,"17.70_555.4384m/z",17.696,555.4384,"",null,"✓",null,3.9582,"[M+H-2H2O]+",992,null,null,"PD_C",null,"(2S)-1-hydroxy-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propan-2-yl tridecanoate","C36H62O6",590.4546,null,"","HMDB0294822","","QZAVXIKNQURWMY-VVUWAIDBSA-N","Human Metabolome Database"]
[1,8080,67,"17.72_618.4835n",17.722,"583.4696, 619.4908","[M+H-2H2O]+, [M+H]+",618.4835,"✓",null,3.9479,"[M+H-2H2O]+, [M+H]+",990,null,null,"PD_C",null,"(2R)-2-hydroxy-3-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propyl 12-methyltetradecanoate","C38H66O6",618.4859,null,"","HMDB0297481","","QLBWAWCVCCCTGY-NXYBHULZSA-N","Human Metabolome Database"]
[1,3741,76,"17.72_855.5727m/z",17.722,855.5727,"",{"$nulls":3},2.023,"[M+H-2H2O]+",876,null,null,"PD_D",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(19-methylicosanoyl)oxy]propoxy]phosphinic acid","C47H87O13P",890.5884,null,"","HMDB0272077","","RDLKPIFOYVXWMN-CVMPGPTDSA-N","Human Metabolome Database"]
[1,793,62,"17.75_815.5409m/z",17.748,815.5409,"",null,"✓",null,3.0716,"[M+CH3OH+H]+",971,null,null,"PD_C",null,"[(2R)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propoxy]phosphonic acid","C43H75O10P",782.5098,null,"","HMDB0265917","","DWKVGWRLOFEOAH-MWWJMUKSSA-N","Human Metabolome Database"]
[1,2987,24,"17.75_914.5110m/z",17.748,914.511,"",null,"✓",null,2.2908,"[M+2Na-H]+",989,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C46H80NO12P",869.5418,null,"","HMDB0289247","","AMBIXKWTQFLDKD-CMPMEDAZSA-N","Human Metabolome Database"]
[1,7452,63,"17.75_476.3136m/z",17.748,476.3136,"",null,"✓",null,0.1191,"[M+H-H2O]+",995,null,null,"PD_C",null,"(2-{[3-(hexadec-9-enoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium","C24H48NO7P",493.3168,null,"","HMDB0256155","","LFUDDCMNKWEORN-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9396,7,"17.75_778.6102m/z",17.748,778.6102,"",null,"✓",null,0.8165,"[M+H-2H2O]+",974,null,null,"PD_C",null,"(2-{[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C46H88NO8P",813.6248,null,"","HMDB0008143",52922739,"IMVSFXGBZBLWFA-FMJYHZMHSA-N","Human Metabolome Database"]
[1,11594,96,"17.75_775.5277m/z",17.748,775.5277,"",null,"✓",null,0.6074,"[M+H-H2O]+",974,null,null,"PD_C",null,"[(2R)-3-(icosanoyloxy)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propoxy]phosphonic acid","C45H77O9P",792.5305,null,"","HMDB0264702","","YOMIQYKAGSYVPU-QQUNLLIESA-N","Human Metabolome Database"]
[1,9022,36,"17.75_814.5363m/z",17.748,814.5363,"",null,"✓",null,0.7674,"[M+Na]+",891,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy]phosphinic acid","C45H78NO8P",791.5465,null,"","HMDB0009461",52924682,"GJTWCHYULIVCJN-PQKUWZMOSA-N","Human Metabolome Database"]
[1,9916,35,"17.75_832.5776m/z",17.748,832.5776,"",{"$nulls":3},3.4467,"[M+2Na-H]+",889,null,null,"PD_D",null,"[2-(methylamino)ethoxy]({2-[(15Z)-tetracos-15-enoyloxy]-3-(tetradecanoyloxy)propoxy})phosphinic acid","C44H86NO8P",787.6091,null,"","HMDB0112998",131820113,"IKZDEPMAQCFMQR-ZCXUNETKSA-N","Human Metabolome Database"]
[1,4151,26,"17.77_815.6139m/z",17.774,815.6139,"",null,"✓",null,2.5757,"[M+H-H2O]+",974,null,null,"PD_C",null,"[(2R)-2-{[(9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-3-[(22-methyltetracosanoyl)oxy]propoxy]phosphonic acid","C46H89O10P",832.6193,null,"","HMDB0267265","","HARLUBOIUWNZDB-DLXAMNKKSA-N","Human Metabolome Database"]
[1,4346,7,"17.77_666.4828m/z",17.774,666.4828,"",null,"✓",null,0.6885,"[M+H-NH3]+",975,null,null,"PD_C",null,"(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl hexadecanoate","C39H70O9",682.502,null,"","HMDB0295477","","XDMYIQZAOARTPM-NTYLZSPESA-N","Human Metabolome Database"]
[1,8351,88,"17.77_799.5260m/z",17.774,799.526,"",null,"✓",null,2.2294,"[M+H-NH3]+",956,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid","C47H78NO8P",815.5465,null,"","HMDB0114091",131821199,"YOSWHJZTRMJKPF-AAKCCHRJSA-N","Human Metabolome Database"]
[1,9595,59,"17.77_371.2641m/z",17.774,371.2641,"",null,"✓",null,2.906,"[2M+3H2O+2H]2+",941,null,null,"PD_C",null,"","C19H35NO5",357.2515,null,"","HMDB0240760",71464579,"PKPXVGIKUXUYEF-SREVYHEPSA-N","Human Metabolome Database"]
[1,10173,22,"17.77_387.2581m/z",17.774,387.2581,"",null,"✓",null,0.3486,"[M+H+Na]2+",931,null,null,"PD_C",null,"[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecanoyloxy)propoxy]phosphonic acid","C43H75O8P",750.52,null,"","HMDB0115380",131822137,"YKTKVIXFFQCTIV-MZANEBGESA-N","Human Metabolome Database"]
[1,3990,4,"17.80_938.5106m/z",17.797,938.5106,"",null,"✓",null,2.7255,"[M+2Na-H]+",982,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C48H80NO12P",893.5418,null,"","HMDB0282217","","UJFIWXYTTNCZIF-XEYMVEGISA-N","Human Metabolome Database"]
[1,8494,90,"17.80_870.5235m/z",17.797,870.5235,"",null,"✓",null,2.6847,"[M+K]+",996,null,null,"PD_C",null,"(2-{[(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C44H82NO11P",831.5625,null,"","HMDB0286096","","PGAKGWPKWMQYOF-KBHBQZMHSA-N","Human Metabolome Database"]
[1,11691,100,"17.80_997.5066m/z",17.797,997.5066,"",null,"✓",null,1.6639,"[M+H-H2O]+",988,null,null,"PD_C",null,"{[(1S,6R,13E,16S,17S,19R,20S,21R,22R,23R,24S,25R)-3,17,19,21,23,24,25-heptahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-[(11Z)-octadec-11-enoyloxy]-3,9-dioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacos-13-en-22-yl]oxy}phosphonic acid","C47H84O19P2",1014.5082,null,"","HMDB0278861","","GDJFYTBBMXBQQQ-DJTDIXSGSA-N","Human Metabolome Database"]
[1,4963,43,"17.82_800.5339m/z",17.822,800.5339,"",null,"✓",null,1.1599,"[M+H-NH3]+",972,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphinic acid","C44H81O11P",816.5517,null,"","HMDB0268861","","YHGXYZRAPYISDI-MKRSAKQPSA-N","Human Metabolome Database"]
[1,10342,78,"17.82_575.4644m/z",17.822,575.4644,"",null,"✓",null,4.3456,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9Z,11E)-13-oxooctadeca-9,11-dienoate","C36H64O6",592.4703,null,"","HMDB0295295","","VXDBGOZANCRJKM-DLOQBVGSSA-N","Human Metabolome Database"]
[1,11601,42,"17.82_858.5235m/z",17.822,858.5235,"",null,"✓",null,2.0729,"[2M+3H2O+2H]2+",987,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-(octadecanoyloxy)-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphinic acid","C44H77O13P",844.5102,null,"","HMDB0268834","","SCJUISUWGCMINT-FLSHMNOLSA-N","Human Metabolome Database"]
[1,1086,45,"17.85_902.5108m/z",17.849,902.5108,"",null,"✓",null,4.3011,"[M-e]+",987,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C46H80O13P2",902.5074,null,"","HMDB0013529",53481847,"GZTZMYPLHAFQNJ-SSGVCTBFSA-N","Human Metabolome Database"]
[1,3295,64,"17.85_796.5079m/z",17.849,796.5079,"",null,"✓",null,2.5683,"[M+Na]+",995,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid","C41H76NO10P",773.5207,null,"","HMDB0261457","","MNOUEFSJOSHGEG-NPLLVALKSA-N","Human Metabolome Database"]
[1,10803,73,"17.85_834.5237m/z",17.849,834.5237,"",null,"✓",null,2.2413,"[M+Na]+",997,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C44H78NO10P",811.5363,null,"","HMDB0012423",52925711,"GXKSIBMRXCMFJL-HVMMZRTESA-N","Human Metabolome Database"]
[1,6624,93,"17.85_763.5282m/z",17.849,763.5282,"",null,"✓",null,1.2396,"[M+H-H2O]+",624,null,null,"PD_D",null,"[(2R)-3-[(18-methylicosanoyl)oxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphonic acid","C44H77O9P",780.5305,null,"","HMDB0267155","","OKMQRFMYHLVNRT-GTJJLEFESA-N","Human Metabolome Database"]
[1,4204,16,"17.87_809.5300m/z",17.871,809.53,"",null,"✓",null,3.1812,"[M+H-2H2O]+",983,null,null,"PD_C",null,"[(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-[(13Z)-docos-13-enoyloxy]propoxy]phosphonic acid","C45H81O12P",844.5466,null,"","HMDB0265683","","ZDYREGFCACEZHT-ATJREVGPSA-N","Human Metabolome Database"]
[1,4756,82,"17.87_1008.5137m/z",17.871,1008.5137,"",null,"✓",null,2.6183,"[M+H-2H2O]+",958,null,null,"PD_C",null,"{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid","C50H83N3O16P2",1043.5249,null,"","HMDB0291485","","OLALJHRSWBNHPO-QAVSAXOISA-N","Human Metabolome Database"]
[1,6780,50,"17.87_412.7578m/z",17.871,412.7578,"",null,"✓",null,1.2972,"[M+2H]2+",951,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphoryl}oxy)propanoic acid","C44H74NO11P",823.4999,null,"","HMDB0281633","","JWYNJTBPLNEYKE-XGZGSPAZSA-N","Human Metabolome Database"]
[1,8088,62,"17.87_820.5253m/z",17.871,820.5253,"",null,"✓",null,0.0463,"[M+K]+",991,null,null,"PD_C",null,"trimethyl(2-{[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)azanium","C44H80NO8P",781.5622,null,"","HMDB0008107",24778941,"FVQGNFUBHWGFCY-HJOYQDMMSA-N","Human Metabolome Database"]
[1,8482,24,"17.87_785.5439m/z",17.871,785.5439,"",null,"✓",null,0.0024,"[M+NH4]+",931,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C42H74NO9P",767.5101,null,"","HMDB0285695","","WGKBMJYJTGKHFT-PEABAQNDSA-N","Human Metabolome Database"]
[1,8482,92,"17.87_785.5439m/z",17.871,785.5439,"",null,"✓",null,4.8782,"[M+H-2H2O]+",942,null,null,"PD_C",null,"[(2R)-3-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}-2-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphonic acid","C47H81O9P",820.5618,null,"","HMDB0266428","","TYDGMHFUPOUQBV-WDMDCNTMSA-N","Human Metabolome Database"]
[1,12768,89,"17.87_869.5306m/z",17.871,869.5306,"",null,"✓",null,3.053,"[M+H-NH3]+",802,null,null,"PD_D",null,"(2-{[(2R)-3-{[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C50H80NO10P",885.552,null,"","HMDB0288565","","GAXAMEWSIUQPNH-LCMKZXJMSA-N","Human Metabolome Database"]
[1,6118,65,"17.90_376.2831m/z",17.898,376.2831,"",null,"✓",null,4.1276,"[M+H]+",987,null,null,"PD_C",null,"2-(icosa-5,8,11,14-tetraenamido)propanoic acid","C23H37NO3",375.2773,null,"","HMDB0241989",53394356,"ZECSOKFEQQDUCP-UHFFFAOYSA-N","Human Metabolome Database"]
[1,9081,27,"17.90_583.4333m/z",17.898,583.4333,"",null,"✓",null,3.9643,"[M+H-H2O]+",993,null,null,"PD_C",null,"(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate","C37H60O6",600.439,null,"","HMDB0294773","","PSHMMXVRDCYNEJ-JTYDSDFDSA-N","Human Metabolome Database"]
[1,10144,2,"17.90_486.2536m/z",17.898,486.2536,"",null,"✓",null,0.2313,"[M+2Na]2+",990,null,null,"PD_C",null,"[(2S)-3-({[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C45H84O15P2",926.5285,null,"","HMDB0275553","","XQRQXTZDJHDVGE-IVWNDXEHSA-N","Human Metabolome Database"]
[1,4227,5,"17.92_884.5391m/z",17.925,884.5391,"",null,"✓",null,2.9362,"[M+CH3OH+H]+",990,null,null,"PD_C",81552332,"Concanamycin B","C45H73NO14",851.5031,null,81552332,null,null,"AQXXGIBOZQZSAT-QFDPPLFTSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,4926,23,"17.92_627.4594m/z",17.925,627.4594,"",null,"✓",null,0.1249,"[M+Na]+",993,null,null,"PD_C",null,"(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate","C37H64O6",604.4703,null,"","HMDB0295043","","RJTFZDIVGMEWTB-HRAGRKHMSA-N","Human Metabolome Database"]
[1,5177,35,"17.92_601.4802m/z",17.925,601.4802,"",null,"✓",null,3.9841,"[M+H-H2O]+",988,null,null,"PD_C",null,"(2S)-2-hydroxy-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate","C38H66O6",618.4859,null,"","HMDB0295202","","RIPKSNHDSVYRND-GKUOPPJBSA-N","Human Metabolome Database"]
[1,12361,60,"17.92_738.5418m/z",17.925,738.5418,"",null,"✓",null,2.6262,"[M+H-NH3]+",958,null,null,"PD_C",null,"(2-{[(2S,3R,4E)-3-hydroxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienamido]nonadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium","C42H79N2O7P",754.5625,null,"","HMDB0290704","","UYJAZINCMZHYPU-PTQKAQQUSA-N","Human Metabolome Database"]
[1,1259,3,"17.95_958.5024m/z",17.949,958.5024,"",null,"✓",null,4.2916,"[2M+NH4]+",937,null,null,"PD_C",0,"3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside","C20H38O12",470.2363,{"$nulls":4},"OCLJUQSRRLIINU-CBMLQZBESA-N","HR_MSMS_NIST 2020 Pos (Part 7)"]
[1,3294,4,"17.95_385.7533m/z",17.949,385.7533,"",null,"✓",null,3.4572,"[M+2H]2+",999,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid","C41H72NO10P",769.4894,null,"","HMDB0112656",131819867,"WIACWFPRZPKHMI-HTYPYVEVSA-N","Human Metabolome Database"]
[1,8546,60,"17.95_549.4125m/z",17.949,549.4125,"",null,"✓",null,4.5799,"[M+H]+",997,null,null,"PD_C",null,"(2S)-3-hydroxy-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propyl decanoate","C33H56O6",548.4077,null,"","HMDB0294405","","IGPYWVUADASLIL-SSQIJPRRSA-N","Human Metabolome Database"]
[1,9465,31,"17.95_751.5287m/z",17.949,751.5287,"",null,"✓",null,1.1437,"[M+H-NH3]+",949,null,null,"PD_C",null,"{3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-(pentadecanoyloxy)propoxy}[2-(methylamino)ethoxy]phosphinic acid","C43H78NO8P",767.5465,null,"","HMDB0113594",131820706,"LFMJLJWTVXNXBA-ZDIBONPUSA-N","Human Metabolome Database"]
[1,10797,39,"17.95_559.4332m/z",17.949,559.4332,"",null,"✓",null,4.306,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propan-2-yl dodecanoate","C35H60O6",576.439,null,"","HMDB0294618","","ZGTJLSONZVVGJY-PEDIYFJOSA-N","Human Metabolome Database"]
[1,5841,2,"17.95_149.0155m/z",17.949,149.0155,"",{"$nulls":3},1.7216,"[M+H-H2O]+",807,null,null,"PD_D",14548380,"6-Chloro-1-indanone","C9H7ClO",166.0185,null,14548380,null,null,"SMSGJDOJSQHQIW-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 10)"]
[1,8355,33,"17.95_755.5394m/z",17.949,755.5394,"",null,"✓",null,1.2721,"[M+2H]2+",{"$nulls":3},"PD_D",null,"[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-(octadecanoyloxy)propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid","C85H154O17P2",1509.0661,null,"","HMDB0057917",131768219,"CLWWFERNEUNIHJ-ZPDUTZLSSA-N","Human Metabolome Database"]
[1,11261,30,"17.95_890.5134m/z",17.949,890.5134,"",null,"✓",null,2.242,"[M+Na]+",882,null,null,"PD_D",null,"2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid","C46H78NO12P",867.5262,null,"","HMDB0061630",131801513,"LOQBLYDGCBIZDR-UHFFFAOYSA-N","Human Metabolome Database"]
[1,131,14,"17.97_893.5295m/z",17.975,893.5295,"",null,"✓",null,0.8979,"[M+H-H2O]+",929,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C45H84O14P2",910.5336,null,"","HMDB0275609","","MSDYUNHFCXEETL-SYENHCHRSA-N","Human Metabolome Database"]
[1,2576,41,"17.97_763.5156n",17.975,"786.5048, 808.4866, 764.5225","[M+Na]+, [M+2Na-H]+, [M+H]+",763.5156,"✓",null,0.4605,"[M+Na]+, [M+2Na-H]+, [M+H]+",995,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propoxy})phosphinic acid","C43H74NO8P",763.5152,null,"","HMDB0114385",131821492,"TWLZOUOANNYOHH-BSDWWRPESA-N","Human Metabolome Database"]
[1,4077,13,"17.97_422.7612m/z",17.975,422.7612,"",null,"✓",null,3.3079,"[M+2H]2+",999,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy]phosphinic acid","C47H74NO10P",843.505,null,"","HMDB0284374","","AQPJQHXNNSSGEK-VFAQVUSKSA-N","Human Metabolome Database"]
[1,5368,22,"17.97_1032.5134m/z",17.975,1032.5134,"",null,"✓",null,2.3023,"[M+H-2H2O]+",974,null,null,"PD_C",null,"{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)phosphinic acid","C52H83N3O16P2",1067.5249,null,"","HMDB0291260","","WPYAFBREUYLMQA-OJCBDFHLSA-N","Human Metabolome Database"]
[1,7488,30,"17.97_431.7477m/z",17.975,431.7477,"",null,"✓",null,4.7626,"[M+H+Na]2+",991,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-3-{[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C44H74NO12P",839.4949,null,"","HMDB0281195","","ZGGDMZBLWHLQQT-IQDBKSDISA-N","Human Metabolome Database"]
[1,10370,2,"17.97_401.7377m/z",17.975,401.7377,"",null,"✓",null,3.361,"[M+2H]2+",994,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C44H68NO10P",801.4581,null,"","HMDB0112689",52925773,"MTOSIZNZORDCPU-RWVPSBCLSA-N","Human Metabolome Database"]
[1,11125,54,"17.97_649.5012m/z",17.975,649.5012,"",null,"✓",null,3.8817,"[M+H-H2O]+",963,null,null,"PD_C",null,"(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl 14-methylpentadecanoate","C39H70O8",666.5071,null,"","HMDB0299200","","WPNUTEDEQJVIDU-DZHGPPAKSA-N","Human Metabolome Database"]
[1,776,64,"17.97_864.5507m/z",17.975,864.5507,"",{"$nulls":3},1.016,"[M+K]+",883,null,null,"PD_D",null,"(2-{[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C46H84NO9P",825.5884,null,"","HMDB0287089","","PIEZWJLFOSSPFO-OZLYVIFUSA-N","Human Metabolome Database"]
[1,2783,62,"17.97_818.5190m/z",17.975,818.519,"",null,"✓",null,1.5095,"[M+CH3OH+H]+",881,null,null,"PD_D",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-{[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid","C41H72NO11P",785.4843,null,"","HMDB0281019","","NPVXNCCZSXQEBA-WITZJWJUSA-N","Human Metabolome Database"]
[1,3250,86,"17.97_844.5252m/z",17.975,844.5252,"",null,"✓",null,0.2168,"[M+K]+",899,null,null,"PD_D",null,"(2-{[(2R)-3-{[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy}-2-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H80NO8P",805.5622,null,"","HMDB0289800","","ORSPMXRPCRJCOB-ULFCKGQYSA-N","Human Metabolome Database"]
[1,6712,75,"17.97_859.5362m/z",17.975,859.5362,"",null,"✓",null,3.5485,"[M+H]+",795,null,null,"PD_D",null,"[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C45H79O13P",858.5258,null,"","HMDB0009859","","YLTYXLLWSZWHST-WCAHMIBUSA-N","Human Metabolome Database"]
[1,3174,36,"18.00_786.5417m/z",18,786.5417,"",null,"✓",null,1.7927,"[M+H-2H2O]+",986,null,null,"PD_C",null,"(2-{[(2R)-3-(hexadecanoyloxy)-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C46H80NO9P",821.5571,null,"","HMDB0285977","","IGZIGAFXARKBJV-OTNWTRKHSA-N","Human Metabolome Database"]
[1,3894,10,"18.00_813.5428m/z",18,813.5428,"",null,"✓",null,0.7759,"[M+H-NH3]+",981,null,null,"PD_C",null,"(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C48H80NO8P",829.5622,null,"","HMDB0008187",53478815,"SWQNTOGLOMHKPO-IJSXSWMXSA-N","Human Metabolome Database"]
[1,8037,5,"18.00_721.5043n",18,"722.5115, 744.4940","[M+H]+, [M+Na]+",721.5043,"✓",null,0.5116,"[M+H]+, [M+Na]+",993,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C41H72NO7P",721.5046,null,"","HMDB0011412",53480872,"LHPRKWVAIRUBBR-KQNMAQKCSA-N","Human Metabolome Database"]
[1,12400,89,"18.00_844.5821m/z",18,844.5821,"",null,"✓",null,3.3419,"[M+H-2H2O]+",949,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy]phosphinic acid","C49H86NO10P",879.5989,null,"","HMDB0061509","","TULNLNOLKATUQO-VZUYHUTRSA-N","Human Metabolome Database"]
[1,2374,72,"18.00_816.5517m/z",18,816.5517,"",null,"✓",null,0.4435,"[M+Na]+",830,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid","C45H80NO8P",793.5622,null,"","HMDB0009651",53479947,"WQHSMYBPCGOJLV-LMAJKDESSA-N","Human Metabolome Database"]
[1,5844,74,"18.03_835.5354m/z",18.026,835.5354,"",null,"✓",null,0.5438,"[M-e]+",939,null,null,"PD_C",null,"(2-{[(2R)-2-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C46H78NO10P",835.5363,null,"","HMDB0289224","","XICIXNJUWZAJAH-GIDPVDBLSA-N","Human Metabolome Database"]
[1,9150,17,"18.03_444.7548m/z",18.026,444.7548,"",null,"✓",null,0.1142,"[M+2H]2+",987,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-{[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C48H74NO12P",887.4949,null,"","HMDB0283574","","XUSOGTHQJNBMJZ-YKMBVXAQSA-N","Human Metabolome Database"]
[1,12100,11,"18.03_798.5504m/z",18.026,798.5504,"",null,"✓",null,1.758,"[M-e]+",943,null,null,"PD_C",null,"(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-{7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanamido}octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium","C43H79N2O9P",798.5523,null,"","HMDB0290603","","HVHWENWMSYCYBY-LBFWYSIOSA-N","Human Metabolome Database"]
[1,12607,86,"18.03_867.5247m/z",18.026,867.5247,"",{"$nulls":3},1.0949,"[M-e]+",885,null,null,"PD_D",null,"2-amino-3-({[2,3-bis({[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C46H78NO12P",867.5262,null,"","HMDB0061592","","NJWJOTZOTWSOET-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3361,26,"18.05_804.5161m/z",18.053,804.5161,"",{"$nulls":3},1.4422,"[M+Na]+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid","C43H76NO9P",781.5258,null,"","HMDB0261203","","LBIWDVFWVWOAME-IWOJINDYSA-N","Human Metabolome Database"]
[1,8321,60,"18.05_745.4762m/z",18.053,745.4762,"",null,"✓",null,2.2601,"[M+Na]+",994,null,null,"PD_C",null,"[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(hexadecanoyloxy)propoxy]phosphonic acid","C41H71O8P",722.4887,null,"","HMDB0115378",131822135,"JCUBMNMRLDVXNF-ZDHAVVAKSA-N","Human Metabolome Database"]
[1,8745,81,"18.05_789.5422m/z",18.053,789.5422,"",null,"✓",null,1.5331,"[M+H-NH3]+",950,null,null,"PD_C",null,"(2-{[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H80NO8P",805.5622,null,"","HMDB0008404",52923239,"ONHNZXQSGXKTJD-FKOQMNRQSA-N","Human Metabolome Database"]
[1,12163,57,"18.05_798.5298m/z",18.053,798.5298,"",null,"✓",null,2.3962,"[M+CH3OH+H]+",921,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}-3-(pentadecanoyloxy)propoxy]phosphinic acid","C42H72NO9P",765.4945,null,"","HMDB0260864","","WUFATCNKNUDABM-NTYGRMIXSA-N","Human Metabolome Database"]
[1,4800,16,"18.08_854.5668m/z",18.079,854.5668,"",null,"✓",null,0.0183,"[M-e]+",994,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(18-methylicosanoyl)oxy]-2-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C47H83O11P",854.5673,null,"","HMDB0270887","","WGNLMGUTCKXKCY-UPVOKODUSA-N","Human Metabolome Database"]
[1,4800,83,"18.08_854.5668m/z",18.079,854.5668,"",null,"✓",null,0.2665,"[M+Na]+",993,null,null,"PD_C",null,"trimethyl(2-{[(2R)-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]-3-{[(4Z,7Z,10Z,13Z)-15-{3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-4,7,10,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium","C48H82NO8P",831.5778,null,"","HMDB0289720","","RRISVOQGHQFUIM-XBMMLRNMSA-N","Human Metabolome Database"]
[1,693,54,"18.10_777.5424m/z",18.099,777.5424,"",null,"✓",null,0.5622,"[M+H-H2O]+",929,null,null,"PD_C",null,"[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propoxy]phosphonic acid","C45H79O9P",794.5462,null,"","HMDB0265677","","ZJRPLIYSPSMZGP-UTCSYBGJSA-N","Human Metabolome Database"]
[1,4573,9,"18.10_407.7473m/z",18.099,407.7473,"",null,"✓",null,0.9823,"[M+2H]2+",979,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-{[(9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C42H72NO12P",813.4792,null,"","HMDB0281995","","LIVLYKLTOHWUMW-AWYDCLFYSA-N","Human Metabolome Database"]
[1,9141,15,"18.10_698.4885n",18.099,"716.5223, 721.4762","[M+NH4]+, [M+Na]+",698.4885,"✓",null,0.257,"[M+NH4]+, [M+Na]+",960,null,null,"PD_C",null,"[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphonic acid","C39H71O8P",698.4887,null,"","HMDB0115536",52929156,"BIYPJVJCTNDZJM-DFCPKGTFSA-N","Human Metabolome Database"]
[1,805,48,"18.10_739.5076m/z",18.099,739.5076,"",{"$nulls":3},0.3195,"[M+H+Na]2+",701,null,null,"PD_D",null,"[(2S)-3-({[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid","C81H148O17P2",1455.0192,null,"","HMDB0111608",131819283,"FBOVLWOZVBTULZ-ICZPQPSZSA-N","Human Metabolome Database"]
[1,4716,36,"18.12_913.5178m/z",18.124,913.5178,"",null,"✓",null,2.4679,"[M+H-2H2O]+",986,null,null,"PD_C",null,"6-(5-{[3,4-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptane-2,3,4,5-tetrol","C47H80O19",948.5294,null,"75799-04-1","HMDB0035169",131751677,"MOWDSRSBTXORLO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4716,66,"18.12_913.5178m/z",18.124,913.5178,"",null,"✓",null,2.6805,"[M+CH3OH+H]+",982,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}-3-[(14-methylhexadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C43H78O14P2",880.4867,null,"","HMDB0274495","","LUQWRRQTAAQOFD-LOQSRHRNSA-N","Human Metabolome Database"]
[1,224,6,"18.15_904.5315m/z",18.148,904.5315,"",null,"✓",null,0.5304,"[M+Na]+",990,null,null,"PD_C",null,"2-amino-3-{[(3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid","C47H80NO12P",881.5418,null,"","HMDB0061566","","RRAYFVZXQUJIPM-UHFFFAOYSA-N","Human Metabolome Database"]
[1,734,72,"18.15_895.5445m/z",18.148,895.5445,"",null,"✓",null,1.9348,"[M+K]+",970,null,null,"PD_C",null,"[(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphonic acid","C47H85O11P",856.583,null,"","HMDB0266475","","QDNCOSQAQJBZDI-CSSPPFEQSA-N","Human Metabolome Database"]
[1,1119,2,"18.15_431.2568m/z",18.148,431.2568,"",null,"✓",null,2.3889,"[M+K]+",967,null,null,"PD_C",474259,"Chenodeoxycholic acid","C24H40O4",392.2927,null,474259,null,null,"RUDATBOHQWOJDD-BSWAIDMHSA-N","HR_MSMS_NIST 2020 Pos (Part 3)"]
[1,5416,50,"18.15_811.5944m/z",18.148,811.5944,"",{"$nulls":3},1.9565,"[M+NH4]+",907,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy})phosphinic acid","C45H80NO8P",793.5622,null,"","HMDB0114358",131821465,"XWWKOOGBTXFFDZ-BYSRJNKDSA-N","Human Metabolome Database"]
[1,6999,48,"18.15_836.5422m/z",18.148,836.5422,"",null,"✓",null,1.4459,"[M-e]+",991,null,null,"PD_C",null,"[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C43H81O13P",836.5415,null,"","HMDB0009806","","QMAMEGDTQPWOEM-FVTXIWCXSA-N","Human Metabolome Database"]
[1,7805,53,"18.15_585.4487m/z",18.148,585.4487,"",null,"✓",null,3.9494,"[M+2Na-H]+",997,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(11-methyldodecanoyl)oxy]propyl 14-methylhexadecanoate","C33H64O5",540.4754,null,"","HMDB0093230",131800048,"PQHZCUCXACRIFE-FLDQDSGZSA-N","Human Metabolome Database"]
[1,8771,86,"18.15_827.5581m/z",18.148,827.5581,"",null,"✓",null,4.4851,"[M+NH4]+",940,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid","C44H76NO10P",809.5207,null,"","HMDB0061476","","YIPLQRMNKXZEQO-LDLOPFEMSA-N","Human Metabolome Database"]
[1,9139,4,"18.15_423.7688m/z",18.148,423.7688,"",null,"✓",null,2.7445,"[M+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid","C47H76NO10P",845.5207,null,"","HMDB0262215","","QERHYMBEXJIUCT-HRQFIROWSA-N","Human Metabolome Database"]
[1,11229,76,"18.15_765.5310n",18.148,"766.5383, 788.5201","[M+H]+, [M+Na]+",765.531,"✓",null,0.1683,"[M+H]+, [M+Na]+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy}-2-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid","C43H76NO8P",765.5309,null,"","HMDB0285385","","DUIJNECWFNGIKV-DXYCXLJRSA-N","Human Metabolome Database"]
[1,4216,16,"18.17_852.5600m/z",18.174,852.56,"",null,"✓",null,0.4255,"[M+NH4]+",952,null,null,"PD_C",null,"[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-[(15-methylhexadecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid","C43H79O13P",834.5258,null,"","HMDB0271598","","RWRBVOFPOQNDCD-HOIQJMRJSA-N","Human Metabolome Database"]
[1,4216,43,"18.17_852.5600m/z",18.174,852.56,"",null,"✓",null,4.9114,"[M+H-NH3]+",964,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-{[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy}-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphinic acid","C48H85O11P",868.583,null,"","HMDB0272153","","PKNZCHWIAYSOOH-BOVJTQHFSA-N","Human Metabolome Database"]
[1,10724,75,"18.17_791.5564m/z",18.174,791.5564,"",{"$nulls":3},3.3014,"[M+H-NH3]+",963,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy}-2-[(1E)-octadec-1-en-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H82NO8P",807.5778,null,"","HMDB0289592","","MEDCPQVHGLPTGF-BJNUNVPYSA-N","Human Metabolome Database"]
[1,1076,59,"18.20_813.5614m/z",18.198,813.5614,"",null,"✓",null,3.3765,"[M+CH3OH+H]+",984,null,null,"PD_C",null,"[(2R)-2-{[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-3-[(18-methylicosanoyl)oxy]propoxy]phosphonic acid","C44H77O9P",780.5305,null,"","HMDB0267167","","WSLWGICPNHAELR-XZAVDMJBSA-N","Human Metabolome Database"]
[1,1076,89,"18.20_813.5614m/z",18.198,813.5614,"",null,"✓",null,3.2619,"[M+H]+",982,null,null,"PD_C",null,"[(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphonic acid","C45H81O10P",812.5567,null,"","HMDB0268422","","GOKOWORCQTVNKM-NJDVEQPBSA-N","Human Metabolome Database"]
[1,2426,79,"18.20_483.3805m/z",18.198,483.3805,"",null,"✓",null,3.2993,"[M+H+Na]2+",922,null,null,"PD_C",null,"(2S)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(pentadecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate","C62H102O6",942.7676,null,"","HMDB0043590",131754710,"VZWZVVGQXSHCFO-IFFBSROGSA-N","Human Metabolome Database"]
[1,9997,34,"18.20_716.5592m/z",18.198,716.5592,"",null,"✓",null,0.4102,"[M+H]+",968,null,null,"PD_C",null,"trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium","C40H78NO7P",715.5516,null,"","HMDB0011237",52923928,"YCWPYAHFDSLECT-ZFHQVLSYSA-N","Human Metabolome Database"]
[1,11198,12,"18.20_535.4332m/z",18.198,535.4332,"",null,"✓",null,0.1815,"[M+Na]+",996,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl tetradecanoate","C31H60O5",512.4441,null,"","HMDB0007008",10369168,"JFBCSFJKETUREV-LJAQVGFWSA-N","Human Metabolome Database"]
[1,12503,21,"18.20_810.5667m/z",18.198,810.5667,"",{"$nulls":3},2.8483,"[M+H]+",993,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy}propoxy]phosphinic acid","C45H80NO9P",809.5571,null,"","HMDB0261919","","GSUUVEHKUJESDC-WYHXCLMASA-N","Human Metabolome Database"]
[1,2586,8,"18.22_976.5353m/z",18.224,976.5353,"",null,"✓",null,4.4498,"[M+NH4]+",986,null,null,"PD_C",null,"[(2S)-3-({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid","C48H80O15P2",958.4972,null,"","HMDB0273923","","CVKONHORHYNWOU-HVZXUNRNSA-N","Human Metabolome Database"]
[1,6706,8,"18.22_871.5459m/z",18.224,871.5459,"",null,"✓",null,0.2749,"[M+K]+",968,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(18-methylicosanoyl)oxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propoxy]phosphinic acid","C45H85O11P",832.583,null,"","HMDB0270900","","WOURVGFLEWNWDY-UUKPEYBESA-N","Human Metabolome Database"]
[1,7344,4,"18.22_905.5391m/z",18.224,905.5391,"",null,"✓",null,0.5869,"[M+CH3OH+H]+",967,null,null,"PD_C",null,"[(2R)-2-(hexadecanoyloxy)-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C45H77O14P",872.5051,null,"","HMDB0276077","","CXURKHZBLPYDTD-FFGGVSSGSA-N","Human Metabolome Database"]
[1,8400,5,"18.22_747.5205n",18.224,"770.5097, 792.4911, 748.5273","[M+Na]+, [M+2Na-H]+, [M+H]+",747.5205,"✓",null,0.2489,"[M+Na]+, [M+2Na-H]+, [M+H]+",994,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-3-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid","C43H74NO7P",747.5203,null,"","HMDB0011420",53480880,"RDLRIZLZWSNORN-FSOAWXQVSA-N","Human Metabolome Database"]
[1,12513,4,"18.22_875.5580m/z",18.224,875.558,"",{"$nulls":3},1.9608,"[M+K]+",967,null,null,"PD_C",null,"[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphonic acid","C48H85O9P",836.5931,null,"","HMDB0267260","","PBHRRXGAPMXYMV-HWMXWWBQSA-N","Human Metabolome Database"]
[1,4819,50,"18.25_842.5669m/z",18.25,842.5669,"",null,"✓",null,0.146,"[M-e]+",988,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphinic acid","C46H83O11P",842.5673,null,"","HMDB0271883","","JNVQAHFVDQFKTQ-URJZHDLFSA-N","Human Metabolome Database"]
[1,3530,79,"18.28_813.5469m/z",18.275,813.5469,"",null,"✓",null,4.1431,"[M+H-NH3]+",996,null,null,"PD_C",null,"{3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid","C48H80NO8P",829.5622,null,"","HMDB0113634",131820746,"MZVURSVTWKQZNT-JDDCIYFFSA-N","Human Metabolome Database"]
[1,7924,41,"18.28_709.4793m/z",18.275,709.4793,"",null,"✓",null,1.3219,"[M+H-H2O]+",940,null,null,"PD_C",null,"[(2R)-2-(heptadecanoyloxy)-3-{[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphonic acid","C40H71O9P",726.4836,null,"","HMDB0263490","","JBFHJTYTXSKVQT-CUYJXDKQSA-N","Human Metabolome Database"]
[1,150,87,"18.30_402.7636m/z",18.299,402.7636,"",null,"✓",null,3.0758,"[M+2H]2+",999,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphinic acid","C45H74NO9P",803.5101,null,"","HMDB0262462","","DBCLPGARABEWQX-KGRHBDJSSA-N","Human Metabolome Database"]
[1,2129,10,"18.30_401.3769m/z",18.299,401.3769,"",null,"✓",null,2.3172,"[M+H]+",996,null,null,"PD_C",null,"12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol","C28H48O",400.3705,null,"1912-66-9","HMDB0034418",61926,"HXQRIQXPGMPSRW-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6367,26,"18.30_393.7673m/z",18.299,393.7673,"",{"$nulls":3},2.2283,"[M+H+Na]2+",998,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C40H78NO10P",763.5363,null,"","HMDB0012376",52925997,"WZFUPCSEUKNOBF-AARKOHAPSA-N","Human Metabolome Database"]
[1,8041,48,"18.30_802.5386m/z",18.299,802.5386,"",{"$nulls":3},0.5664,"[M+H-H2O]+",972,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H78NO9P",819.5414,null,"","HMDB0286583","","NVEYGQMQWLOEJC-GRUCSJHJSA-N","Human Metabolome Database"]
[1,8287,88,"18.30_456.2754m/z",18.299,456.2754,"",null,"✓",null,2.8159,"[M+2H]2+",985,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C45H84O14P2",910.5336,null,"","HMDB0275609","","MSDYUNHFCXEETL-SYENHCHRSA-N","Human Metabolome Database"]
[1,9445,24,"18.30_729.4812m/z",18.299,729.4812,"",{"$nulls":3},4.911,"[M+Na]+",972,null,null,"PD_C",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-2-{[(2S,3R,4E)-1,3-dihydroxyheptadec-4-en-2-yl]carbamoyl}ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C40H70N2O6S",706.4955,null,"","HMDB0289906","","HCHPJRWDAXBWHL-DDCHMOMFSA-N","Human Metabolome Database"]
[1,10124,64,"18.30_411.7508m/z",18.299,411.7508,"",null,"✓",null,3.2615,"[M+2H]2+",989,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-{[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C44H72NO11P",821.4843,null,"","HMDB0281847","","VQVIBPWGNFFIHH-UAHHJOGFSA-N","Human Metabolome Database"]
[1,10308,85,"18.30_410.2793m/z",18.299,410.2793,"",null,"✓",null,0.3594,"[M+H+Na]2+",985,null,null,"PD_C",null,"[(2R)-2-{[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphonic acid","C45H81O9P",796.5618,null,"","HMDB0268358","","VTDLCYGTQVERIH-ZLFRKETQSA-N","Human Metabolome Database"]
[1,857,8,"18.32_775.5467m/z",18.322,775.5467,"",{"$nulls":3},1.0067,"[M+2Na-H]+",967,null,null,"PD_C",null,"(2S)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 20-methylhenicosanoate","C45H78O7",730.5748,null,"","HMDB0300453","","MYCFQINEKUPODV-PKKUEHBMSA-N","Human Metabolome Database"]
[1,1302,30,"18.32_844.5823m/z",18.322,844.5823,"",null,"✓",null,0.4364,"[M+Na]+",988,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid","C47H84NO8P",821.5935,null,"","HMDB0009756",53480028,"UDGAPAIDIJRPJY-WURSJIFCSA-N","Human Metabolome Database"]
[1,2775,12,"18.32_795.5788n",18.322,"796.5861, 818.5670","[M+H]+, [M+Na]+",795.5788,"✓",null,1.2345,"[M+H]+, [M+Na]+",999,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy][3-(icosanoyloxy)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propoxy]phosphinic acid","C45H82NO8P",795.5778,null,"","HMDB0114192",131821300,"NTXGBNRSZKKRQY-SJBXBVDCSA-N","Human Metabolome Database"]
[1,3918,24,"18.32_635.4644m/z",18.322,635.4644,"",null,"✓",null,0.3741,"[M+H]+",997,null,null,"PD_C",null,"[(2R)-2-(decanoyloxy)-3-(henicosanoyloxy)propoxy]phosphonic acid","C34H67O8P",634.4574,null,"","HMDB0115224",131822054,"KHRYXFLIIDDTDX-JGCGQSQUSA-N","Human Metabolome Database"]
[1,4416,28,"18.32_378.7634m/z",18.322,378.7634,"",{"$nulls":3},2.7408,"[M+2H]2+",974,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-(hexadecanoyloxy)-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C41H74NO9P",755.5101,null,"","HMDB0260905","","GGBRTUHVHXPIQT-QKGIEBPTSA-N","Human Metabolome Database"]
[1,4600,89,"18.32_685.4801m/z",18.322,685.4801,"",null,"✓",null,0.4956,"[M+K]+",953,null,null,"PD_C",null,"(2S)-2-(heptadecanoyloxy)-3-hydroxypropyl (5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate","C40H70O6",646.5172,null,"","HMDB0295644","","RUBQNAYBOXNTIC-FXIGODSSSA-N","Human Metabolome Database"]
[1,4869,1,"18.32_619.5420m/z",18.322,619.542,"",null,"✓",null,1.8403,"[2M+H]+",956,null,null,"PD_C",77190,"Dicyclomine","C19H35NO2",309.2668,null,77190,null,null,"CURUTKGFNZGFSE-UHFFFAOYSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,4887,6,"18.32_424.7581m/z",18.322,424.7581,"",null,"✓",null,1.957,"[M+2H]2+",986,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C46H74NO11P",847.4999,null,"","HMDB0281711","","JCBOGBSEFQQTEA-ONEOZAPXSA-N","Human Metabolome Database"]
[1,8435,31,"18.32_407.7825m/z",18.322,407.7825,"",{"$nulls":3},1.921,"[M+2H]2+",990,null,null,"PD_C",null,"(2-{[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(9Z)-hexadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C44H80NO10P",813.552,null,"","HMDB0286041","","XEZQXZKZBNQMDN-HEYDBQNJSA-N","Human Metabolome Database"]
[1,8769,58,"18.32_629.4749m/z",18.322,629.4749,"",null,"✓",null,3.9283,"[M+H-2H2O]+",968,null,null,"PD_C",null,"(2R)-3-(hexadecanoyloxy)-2-hydroxypropyl (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate","C39H68O8",664.4914,null,"","HMDB0295481","","KLDWPOCMPNQMRI-FKAJQQJESA-N","Human Metabolome Database"]
[1,8913,85,"18.32_777.5313m/z",18.322,777.5313,"",{"$nulls":3},4.7453,"[M+H]+",992,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(14-methylhexadecanoyl)oxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy]phosphinic acid","C41H77O11P",776.5204,null,"","HMDB0270793","","NZAVWHSFTPQCIO-LKLYFWBPSA-N","Human Metabolome Database"]
[1,11108,8,"18.32_823.5794m/z",18.322,823.5794,"",null,"✓",null,3.6406,"[M+Na]+",992,null,null,"PD_C",null,"[(2R)-3-[(22-methyltricosanoyl)oxy]-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]propoxy]phosphonic acid","C45H85O9P",800.5931,null,"","HMDB0268509","","DKDGKCYKWGFDIY-SCFGLAMYSA-N","Human Metabolome Database"]
[1,11407,44,"18.32_867.7397m/z",18.322,867.7397,"",{"$nulls":3},4.5458,"[M+H]+",962,null,null,"PD_C",null,"(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate","C56H98O6",866.7363,null,"","HMDB0043643",131754763,"SXJDBDBUWNMJQG-GCNIVINMSA-N","Human Metabolome Database"]
[1,411,62,"18.32_426.2569m/z",18.322,426.2569,"",{"$nulls":3},0.5919,"[M+2H]2+",881,null,null,"PD_D",null,"[(2R)-2-{[(5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid","C46H75O12P",850.4996,null,"","HMDB0270082","","DXULHNYHIFBYJX-BLZSKZIISA-N","Human Metabolome Database"]
[1,3371,39,"18.34_390.7636m/z",18.342,390.7636,"",null,"✓",null,3.2203,"[M+2H]2+",998,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphinic acid","C43H74NO9P",779.5101,null,"","HMDB0261402","","HOEMLHRZXDPVOH-VJBCAVEGSA-N","Human Metabolome Database"]
[1,3371,69,"18.34_390.7636m/z",18.342,390.7636,"",null,"✓",null,3.2203,"[M+2H]2+",998,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinic acid","C43H74NO9P",779.5101,null,"","HMDB0262182","","UEDJDLRVOPXWIG-XTGMOAIDSA-N","Human Metabolome Database"]
[1,6602,54,"18.34_818.5073m/z",18.342,818.5073,"",null,"✓",null,0.2302,"[M+H-NH3]+",992,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)-2-[(14-methylhexadecanoyl)oxy]propoxy]phosphinic acid","C43H79O13P",834.5258,null,"","HMDB0270830","","ATMRGIJVNJZNOM-VLMKXEKXSA-N","Human Metabolome Database"]
[1,5872,26,"18.37_405.7689m/z",18.368,405.7689,"",null,"✓",null,3.079,"[M+2H]2+",998,null,null,"PD_C",null,"[(2R)-2,3-bis({[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy})propoxy][2-(methylamino)ethoxy]phosphinic acid","C44H76NO10P",809.5207,null,"","HMDB0113836","","UFYJUKQDSAGIRZ-RRHRGVEJSA-N","Human Metabolome Database"]
[1,8032,28,"18.37_930.5422m/z",18.368,930.5422,"",null,"✓",null,0.7018,"[2M+3H2O+2H]2+",987,null,null,"PD_C",null,"[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(9Z)-octadec-9-enoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C47H81O15P",916.5313,null,"","HMDB0276621","","NGGDVSOFTIXBRF-QJMRJKHHSA-N","Human Metabolome Database"]
[1,12589,91,"18.37_862.5549m/z",18.368,862.5549,"",null,"✓",null,2.3172,"[M+Na]+",997,null,null,"PD_C",null,"(2-{[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H82NO10P",839.5676,null,"","HMDB0286560","","PRYQSUKFWMWBPJ-ACNVVQRHSA-N","Human Metabolome Database"]
[1,4992,66,"18.39_603.4958m/z",18.394,603.4958,"",null,"✓",null,3.9985,"[M+H-H2O]+",990,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(15-methylhexadecanoyl)oxy]propyl (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate","C38H68O6",620.5016,null,"","HMDB0299531","","BOEBVJZSFFJZCV-BINIRLBESA-N","Human Metabolome Database"]
[1,5278,18,"18.42_749.5363n",18.418,"772.5255, 794.5077, 750.5435","[M+Na]+, [M+2Na-H]+, [M+H]+",749.5363,"✓",null,0.4636,"[M+Na]+, [M+2Na-H]+, [M+H]+",997,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid","C43H76NO7P",749.5359,null,"","HMDB0009414",53479798,"HEFZEWRVODCWNM-OKBRKQIJSA-N","Human Metabolome Database"]
[1,7330,65,"18.42_483.3807m/z",18.418,483.3807,"",null,"✓",null,0.2635,"[M+2Na]2+",983,null,null,"PD_C",null,"(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(pentadecanoyloxy)propyl (13Z)-docos-13-enoate","C60H104O6",920.7833,null,"","HMDB0051438",131762169,"HWUXUOFDSHNJQC-VSWNCIKASA-N","Human Metabolome Database"]
[1,10269,81,"18.42_858.5600m/z",18.418,858.56,"",null,"✓",null,2.2831,"[M+Na]+",998,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-{[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}propoxy]phosphinic acid","C47H82NO9P",835.5727,null,"","HMDB0283941","","NJJUMVLSILWAIG-GIASDJBRSA-N","Human Metabolome Database"]
[1,10902,1,"18.42_661.4804m/z",18.418,661.4804,"",null,"✓",null,4.117,"[M+2Na-H]+",950,null,null,"PD_C",2442628,"1,2-Dilinoleoylglycerol","C39H68O5",616.5067,null,2442628,null,null,"MQGBAQLIFKSMEM-MAZCIEHSSA-N","HR_MSMS_NIST 2020 Pos (Part 2)"]
[1,3564,13,"18.47_851.5635n",18.469,834.5602,"[M+H-H2O]+",851.5635,"✓",null,4.8204,"[M+H-H2O]+",929,null,null,"PD_C",null,"[(2R)-3-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-2-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy][2-(methylamino)ethoxy]phosphinic acid","C47H82NO10P",851.5676,null,"","HMDB0113767","","NBRBLCWRUQNOAF-HUESYALOSA-N","Human Metabolome Database"]
[1,7064,2,"18.47_464.7483m/z",18.469,464.7483,"",null,"✓",null,3.2937,"[M+2Na]2+",985,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-{[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid","C46H78NO13P",883.5211,null,"","HMDB0282219","","RLCGDJYFDREYOD-JSQFLEAJSA-N","Human Metabolome Database"]
[1,7324,9,"18.47_743.5831n",18.469,"766.5723, 744.5902","[M+Na]+, [M+H]+",743.5831,"✓",null,0.2696,"[M+Na]+, [M+H]+",995,null,null,"PD_C",null,"(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(1Z)-octadec-1-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C42H82NO7P",743.5829,null,"","HMDB0011240",52923934,"KMNVIRCHUMQGHD-RCINKDPXSA-N","Human Metabolome Database"]
[1,12181,14,"18.47_847.5464m/z",18.469,847.5464,"",null,"✓",null,2.2405,"[M+H-H2O]+",948,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-{[(5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoyl]oxy}-2-[(11Z)-icos-11-enoyloxy]propoxy]phosphinic acid","C48H81O11P",864.5517,null,"","HMDB0269568","","PQICWNWQBLQEHK-NENMTLTNSA-N","Human Metabolome Database"]
[1,12181,44,"18.47_847.5464m/z",18.469,847.5464,"",null,"✓",null,2.9205,"[M+H-NH3]+",945,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C48H82NO10P",863.5676,null,"","HMDB0112851",131819982,"VRFVOOFUYAQGAQ-LLUDUBDBSA-N","Human Metabolome Database"]
[1,3808,5,"18.49_535.7443m/z",18.494,535.7443,"",null,"✓",null,3.9938,"[M+2Na]2+",923,null,null,"PD_C",null,"{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid","C50H81N3O15P2",1025.5143,null,"","HMDB0115973",131822629,"LCZZAPWLNYWDJS-OMBHXGSJSA-N","Human Metabolome Database"]
[1,8297,5,"18.49_802.5722m/z",18.494,802.5722,"",null,"✓",null,2.1889,"[M+NH4]+",919,null,null,"PD_C",null,"(2-{[(2S,3R,4E)-3-hydroxy-2-[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enamido]heptadec-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium","C42H77N2O9P",784.5367,null,"","HMDB0290361","","MMOUCWGVTFANIZ-NPNMSLTDSA-N","Human Metabolome Database"]
[1,8297,48,"18.49_802.5722m/z",18.494,802.5722,"",null,"✓",null,2.7265,"[M+H-2H2O]+",901,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C47H84NO9P",837.5884,null,"","HMDB0283840","","ZDDUGJOUNHELNV-BGUDGQJXSA-N","Human Metabolome Database"]
[1,195,76,"18.52_819.5754m/z",18.519,819.5754,"",null,"✓",null,2.0953,"[2M+3H2O+2H]2+",939,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-3-[(1E,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H80NO8P",805.5622,null,"","HMDB0289697","","ZKMZIGUZKHOLEZ-JBKJXFMDSA-N","Human Metabolome Database"]
[1,8497,54,"18.52_587.4644m/z",18.519,587.4644,"",null,"✓",null,4.3215,"[M+H-H2O]+",994,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propan-2-yl tetradecanoate","C37H64O6",604.4703,null,"","HMDB0295034","","XFAWQQWSLSHPPD-JLFZNOPMSA-N","Human Metabolome Database"]
[1,172,7,"18.54_445.7635m/z",18.545,445.7635,"",null,"✓",null,2.1008,"[M+2H]2+",994,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C48H76NO12P",889.5105,null,"","HMDB0282545","","BWMMMOBGMWRJSO-TYTFRCBCSA-N","Human Metabolome Database"]
[1,2218,49,"18.54_814.5716m/z",18.545,814.5716,"",null,"✓",null,0.8821,"[M+K]+",992,null,null,"PD_C",null,"(2-{[(2R)-2-(icosanoyloxy)-3-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium","C43H86NO8P",775.6091,null,"","HMDB0007944",52922322,"OUQNLKQTFDIKCN-VQJSHJPSSA-N","Human Metabolome Database"]
[1,2815,9,"18.54_408.7907m/z",18.545,408.7907,"",null,"✓",null,0.995,"[M+2H]2+",998,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C44H82NO10P",815.5676,null,"","HMDB0112546",131819807,"YFWKGOYNCRFQDZ-MPBPLEEESA-N","Human Metabolome Database"]
[1,5468,41,"18.54_416.7795m/z",18.545,416.7795,"",null,"✓",null,3.61,"[M+2H]2+",999,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-3-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C47H78NO9P",831.5414,null,"","HMDB0284229","","MLXKVUDZZCRGAV-MTMKLMBVSA-N","Human Metabolome Database"]
[1,7665,66,"18.54_857.5864m/z",18.545,857.5864,"",null,"✓",null,4.4717,"[M+H]+",974,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(18-methylicosanoyl)oxy]-2-{[(5Z)-7-{3-[(2Z,5Z)-undeca-2,5-dien-1-yl]oxiran-2-yl}hept-5-enoyl]oxy}propoxy]phosphinic acid","C47H85O11P",856.583,null,"","HMDB0270841","","HEAHNNLNECIGFJ-VGSMSYPHSA-N","Human Metabolome Database"]
[1,8414,48,"18.54_791.5442n",18.545,"774.5409, 792.5545, 836.5175","[M+H-H2O]+, [M+H]+, [M+2Na-H]+",791.5442,"✓",null,2.9184,"[M+H-H2O]+, [M+H]+, [M+2Na-H]+",989,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy})phosphinic acid","C45H78NO8P",791.5465,null,"","HMDB0114083",131821191,"KYMRFHLLCNDZMG-NGQJMHBFSA-N","Human Metabolome Database"]
[1,10615,99,"18.54_752.5586m/z",18.545,752.5586,"",null,"✓",null,1.0779,"[M+H-NH3]+",988,null,null,"PD_C",null,"(2-{[(2S,3R,4E)-3-hydroxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienamido]icos-4-en-1-yl phosphono]oxy}ethyl)trimethylazanium","C43H81N2O7P",768.5781,null,"","HMDB0290737","","DODRLCZPLBTXPZ-UBYJTOLCSA-N","Human Metabolome Database"]
[1,1300,43,"18.57_397.7714m/z",18.571,397.7714,"",null,"✓",null,3.0238,"[M+2H]2+",989,null,null,"PD_C",null,"trimethyl(2-{[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]-3-{[(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxy}propyl phosphono]oxy}ethyl)azanium","C44H76NO9P",793.5258,null,"","HMDB0286889","","UVSDTAUSIDGYJV-YURVMDHWSA-N","Human Metabolome Database"]
[1,8056,48,"18.57_746.5697m/z",18.571,746.5697,"",null,"✓",null,0.3325,"[M+H]+",988,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-(docosanoyloxy)-3-[(9Z)-tetradec-9-enoyloxy]propoxy]phosphinic acid","C41H80NO8P",745.5622,null,"","HMDB0008874",52924152,"BSVQKPRGDPWRBO-IQEWKVFESA-N","Human Metabolome Database"]
[1,9548,32,"18.57_888.5703m/z",18.571,888.5703,"",null,"✓",null,1.8509,"[2M+3H2O+2H]2+",972,null,null,"PD_C",null,"[(2S)-2,3-dihydroxypropoxy][(2R)-2-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)-3-[(11Z)-icos-11-enoyloxy]propoxy]phosphinic acid","C46H83O13P",874.5571,null,"","HMDB0269585","","DTWMDWWYCGDPBH-YTXDZKIYSA-N","Human Metabolome Database"]
[1,6043,6,"18.60_404.7799m/z",18.596,404.7799,"",null,"✓",null,4.7402,"[M+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxy}-2-(octadecanoyloxy)propoxy]phosphinic acid","C45H78NO9P",807.5414,null,"","HMDB0261171","","OYDJMFMIMRUSLA-UOAWZMIZSA-N","Human Metabolome Database"]
[1,6043,41,"18.60_404.7799m/z",18.596,404.7799,"",null,"✓",null,4.7402,"[M+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy]phosphinic acid","C45H78NO9P",807.5414,null,"","HMDB0262040","","SMVPJEHQWXRQLE-NMQWOGCTSA-N","Human Metabolome Database"]
[1,727,9,"18.62_837.5607m/z",18.623,837.5607,"",null,"✓",null,1.1072,"[M+Na]+",936,null,null,"PD_C",null,"[(2R)-2-{[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy}-3-(docosanoyloxy)propoxy]phosphonic acid","C45H83O10P",814.5724,null,"","HMDB0265592","","MCZLGBOLNYCUBA-LUERLMHRSA-N","Human Metabolome Database"]
[1,727,76,"18.62_837.5607m/z",18.623,837.5607,"",null,"✓",null,4.57,"[M+H-NH3]+",942,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propoxy]phosphinic acid","C47H84NO10P",853.5833,null,"","HMDB0283746","","LFWITMSWILWSEL-LSBADGNFSA-N","Human Metabolome Database"]
[1,3292,74,"18.62_931.5555m/z",18.623,931.5555,"",null,"✓",null,1.3899,"[M+CH3OH+H]+",971,null,null,"PD_C",null,"[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C47H79O14P",898.5207,null,"","HMDB0276596","","NMANSUJORHIZCV-VANARZBXSA-N","Human Metabolome Database"]
[1,7001,1,"18.62_711.4960m/z",18.623,711.496,"",null,"✓",null,0.0406,"[M+H]+",932,null,null,"PD_C",null,"[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-3-(pentadecanoyloxy)propoxy]phosphonic acid","C40H71O8P",710.4887,null,"","HMDB0114827",52928750,"MGXAUARYKQYBLX-UXNHJCPVSA-N","Human Metabolome Database"]
[1,8186,58,"18.62_767.5466n",18.623,"790.5358, 812.5182, 768.5534","[M+Na]+, [M+2Na-H]+, [M+H]+",767.5466,"✓",null,0.1432,"[M+Na]+, [M+2Na-H]+, [M+H]+",997,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(1E)-octadec-1-en-1-yloxy]-2-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propoxy]phosphinic acid","C43H78NO8P",767.5465,null,"","HMDB0285276","","WIFCAZKCUJGEBB-PGNCZBAXSA-N","Human Metabolome Database"]
[1,9257,14,"18.62_890.5400m/z",18.623,890.54,"",null,"✓",null,1.2558,"[M+CH3OH+H]+",979,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid","C44H76NO13P",857.5054,null,"","HMDB0281567","","FQVHWEAAMLRPGK-JSNWTJKHSA-N","Human Metabolome Database"]
[1,10065,60,"18.62_760.5252m/z",18.623,760.5252,"",null,"✓",null,2.8953,"[M+H-2H2O]+",993,null,null,"PD_C",null,"(2-{[(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C44H78NO9P",795.5414,null,"","HMDB0286022","","HDVZHQCWIBSKAG-NLTQRDKGSA-N","Human Metabolome Database"]
[1,10065,90,"18.62_760.5252m/z",18.623,760.5252,"",null,"✓",null,3.0074,"[M+H-H2O]+",991,null,null,"PD_C",null,"(2-{[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C44H76NO8P",777.5309,null,"","HMDB0008657",53479277,"XGLZBINKZRQAPD-OTMYLMJASA-N","Human Metabolome Database"]
[1,9682,26,"18.62_829.5741m/z",18.623,829.5741,"",null,"✓",null,0.7695,"[M+H-NH3]+",695,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy]phosphinic acid","C49H84NO8P",845.5935,null,"","HMDB0009635",53479931,"ZRRULMBNKAKIKC-VXHQEMSQSA-N","Human Metabolome Database"]
[1,1661,68,"18.65_852.5709m/z",18.648,852.5709,"",{"$nulls":3},4.8696,"[M+CH3OH+H]+",938,null,null,"PD_C",null,"trimethyl(2-{[(2R)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-[(4-{3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trien-1-yl]oxiran-2-yl}butanoyl)oxy]propyl phosphono]oxy}ethyl)azanium","C46H78NO9P",819.5414,null,"","HMDB0286624","","OTSZGHMTFAEQQR-JCRYBZJXSA-N","Human Metabolome Database"]
[1,1661,98,"18.65_852.5709m/z",18.648,852.5709,"",{"$nulls":3},4.8696,"[M+CH3OH+H]+",938,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H78NO9P",819.5414,null,"","HMDB0286730","","JLTKAMXFRXGXTR-RLEPPYEDSA-N","Human Metabolome Database"]
[1,8643,95,"18.65_799.5589m/z",18.648,799.5589,"",null,"✓",null,0.828,"[M+NH4]+",951,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-3-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid","C43H76NO9P",781.5258,null,"","HMDB0285515","","LXBLRERBSSQCFK-MJOQMFICSA-N","Human Metabolome Database"]
[1,1251,38,"18.70_848.5555m/z",18.698,848.5555,"",null,"✓",null,1.4406,"[M+K]+",974,null,null,"PD_C",null,"(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C46H84NO8P",809.5935,null,"","HMDB0008145",52922743,"ORELBRKCYWQHTL-JEHIXBSSSA-N","Human Metabolome Database"]
[1,6154,83,"18.70_784.5504m/z",18.698,784.5504,"",null,"✓",null,2.1605,"[M+H]+",962,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(11Z)-icos-11-enoyloxy]-2-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propoxy]phosphinic acid","C43H78NO9P",783.5414,null,"","HMDB0261972","","GTEFYWAAZNYQCJ-UGOJYTPKSA-N","Human Metabolome Database"]
[1,8382,11,"18.70_420.7629m/z",18.698,420.7629,"",null,"✓",null,4.3581,"[M+H+Na]2+",992,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoyl]oxy}-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H76NO9P",817.5258,null,"","HMDB0286687","","HYKISYRUONRQIF-BBUDUPITSA-N","Human Metabolome Database"]
[1,11290,16,"18.70_812.5935m/z",18.698,812.5935,"",null,"✓",null,1.9867,"[M+H-2H2O]+",999,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosanoyloxy)propoxy]phosphinic acid","C49H86NO8P",847.6091,null,"","HMDB0009507",52924740,"GVEPBCYVPDPMLO-JRXWFAPSSA-N","Human Metabolome Database"]
[1,11582,15,"18.70_813.5609m/z",18.698,813.5609,"",null,"✓",null,3.7076,"[M+H-H2O]+",966,null,null,"PD_C",null,"[(2R)-3-(docosanoyloxy)-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propoxy]phosphonic acid","C45H83O11P",830.5673,null,"","HMDB0265642","","ANQBEGPLPMEZOJ-MHNSTGPWSA-N","Human Metabolome Database"]
[1,10622,27,"18.70_847.5548m/z",18.698,847.5548,"",null,"✓",null,0.012,"[M+2Na-H]+",895,null,null,"PD_D",null,"(2-{[(2S,3R)-3-hydroxy-2-{7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamido}octadecyl phosphono]oxy}ethyl)trimethylazanium","C43H83N2O9P",802.5836,null,"","HMDB0290498","","BGUFRPBRCZMNPK-YJAKGGNQSA-N","Human Metabolome Database"]
[1,5939,42,"18.72_941.5490m/z",18.723,941.549,"",null,"✓",null,2.7188,"[M+CH3OH+H]+",986,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid","C45H82O14P2",908.518,null,"","HMDB0275529","","LTUAFPKIVDXHSD-GWHDWZNKSA-N","Human Metabolome Database"]
[1,7228,63,"18.72_938.5403m/z",18.723,938.5403,"",null,"✓",null,1.5531,"[M+NH4]+",939,null,null,"PD_C",null,"[(2R)-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid","C49H77O14P",920.5051,null,"","HMDB0276941","","IGQBSHLBRKDXMW-QZOOAZOESA-N","Human Metabolome Database"]
[1,4061,49,"18.75_410.7795m/z",18.747,410.7795,"",null,"✓",null,3.6951,"[M+2H]2+",988,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H78NO9P",819.5414,null,"","HMDB0286644","","UMYLFAFCSLJFKY-XBZNQEEWSA-N","Human Metabolome Database"]
[1,4061,79,"18.75_410.7795m/z",18.747,410.7795,"",null,"✓",null,3.6951,"[M+2H]2+",988,null,null,"PD_C",null,"(2-{[(2R)-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C46H78NO9P",819.5414,null,"","HMDB0286928","","YQZCSNVCQMXBSK-SHJVKTAKSA-N","Human Metabolome Database"]
[1,6594,39,"18.75_804.5880m/z",18.747,804.588,"",null,"✓",null,2.4992,"[M+H-2H2O]+",986,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}propoxy]phosphinic acid","C47H86NO9P",839.604,null,"","HMDB0283916","","YSHTTYDDJNJCMV-BEEAGPBQSA-N","Human Metabolome Database"]
[1,9270,44,"18.75_637.4801m/z",18.747,637.4801,"",null,"✓",null,0.1717,"[M+Na]+",947,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate","C39H66O5",614.491,null,"","HMDB0007277",53478120,"NEYUIEVYOYUWGW-AGNGCCSQSA-N","Human Metabolome Database"]
[1,9270,88,"18.75_637.4801m/z",18.747,637.4801,"",null,"✓",null,3.6959,"[M+H-2H2O]+",996,null,null,"PD_C",null,"(2S)-1-hydroxy-3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propan-2-yl 11-(3-methyl-5-propylfuran-2-yl)undecanoate","C41H68O7",672.4965,null,"","HMDB0116442","","PHPDFQBSJGUALZ-QNGWXLTQSA-N","Human Metabolome Database"]
[1,1325,87,"18.75_794.5685m/z",18.747,794.5685,"",null,"✓",null,1.1324,"[M+H-H2O]+",888,null,null,"PD_D",null,"(2-{[(2R)-3-(heptadecanoyloxy)-2-{[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C45H82NO9P",811.5727,null,"","HMDB0286107","","OSHOYGOVLLHFJS-SOZYWREJSA-N","Human Metabolome Database"]
[1,2163,14,"18.80_429.3723m/z",18.801,429.3723,"",null,"✓",null,1.0167,"[M+CH3OH+H]+",995,null,null,"PD_C",null,"(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol","C28H44O",396.3392,null,"50-14-6","HMDB0000900",5280793,"MECHNRXZTMCUDQ-RKHKHRCZSA-N","Human Metabolome Database"]
[1,2508,71,"18.80_625.4803m/z",18.801,625.4803,"",null,"✓",null,3.6307,"[M+H-H2O]+",967,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(13-methyltetradecanoyl)oxy]propyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate","C40H66O6",642.4859,null,"","HMDB0299096","","VONWGSJDKRLBTR-OSKLWJTOSA-N","Human Metabolome Database"]
[1,3536,100,"18.80_391.7717m/z",18.801,391.7717,"",null,"✓",null,3.8506,"[M+2H]2+",992,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy}-2-[(1E,9Z)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid","C43H76NO9P",781.5258,null,"","HMDB0285553","","BZNZMKJREMQXPW-RYQRXJOUSA-N","Human Metabolome Database"]
[1,7632,67,"18.80_834.5605m/z",18.801,834.5605,"",null,"✓",null,1.7554,"[M+Na]+",990,null,null,"PD_C",null,"(2-{[(2R)-3-(heptadecanoyloxy)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C45H82NO9P",811.5727,null,"","HMDB0286119","","CWGOSOSODPXXFC-LTMBOFCNSA-N","Human Metabolome Database"]
[1,4004,18,"18.83_840.5878m/z",18.825,840.5878,"",null,"✓",null,0.0508,"[M+Na]+",986,null,null,"PD_C",null,"(2-{[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium","C48H84NO7P",817.5985,null,"","HMDB0011327",53480837,"QBDIXBUIZWZTDA-BBINNZMWSA-N","Human Metabolome Database"]
[1,6590,32,"18.83_731.4836m/z",18.825,731.4836,"",null,"✓",null,0.3471,"[M+2Na-H]+",987,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(15-methylhexadecanoyl)oxy]propyl (4Z,7Z,10S,11E,13Z,15E,17R,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoate","C42H70O7",686.5122,null,"","HMDB0299517","","GWKFHKLGWUEZJL-VSJGERJVSA-N","Human Metabolome Database"]
[1,9030,11,"18.83_886.5903m/z",18.825,886.5903,"",null,"✓",null,0.7055,"[M+2Na-H]+",975,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-[(8-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}octanoyl)oxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid","C47H88NO9P",841.6197,null,"","HMDB0284602","","ZBNZRMPTKGYZIA-UFWHLPPYSA-N","Human Metabolome Database"]
[1,9339,71,"18.83_539.4069m/z",18.825,539.4069,"",null,"✓",null,4.4109,"[M+H-2H2O]+",994,null,null,"PD_C",null,"(2S)-2-hydroxy-3-[(10-methylundecanoyl)oxy]propyl (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate","C35H58O6",574.4233,null,"","HMDB0298433","","DPZLBIZZUWTUHS-IZBFYXQWSA-N","Human Metabolome Database"]
[1,12786,56,"18.83_879.7419m/z",18.825,879.7419,"",{"$nulls":3},0.8664,"[M+Na]+",986,null,null,"PD_C",null,"(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-icos-11-enoate","C55H100O6",856.752,null,"","HMDB0047935",131758776,"MGUXHCYCFLVGES-WWAUBUJQSA-N","Human Metabolome Database"]
[1,4073,34,"18.85_540.4752n",18.852,"523.4719, 563.4646","[M+H-H2O]+, [M+Na]+",540.4752,"✓",null,0.2907,"[M+H-H2O]+, [M+Na]+",997,null,null,"PD_C",null,"(2S)-1-hydroxy-3-(tridecanoyloxy)propan-2-yl 15-methylhexadecanoate","C33H64O5",540.4754,null,"","HMDB0093235",131802231,"QDBNNQKWLFQJBF-HKBQPEDESA-N","Human Metabolome Database"]
[1,9794,21,"18.85_391.2540m/z",18.852,391.254,"",null,"✓",null,0.8953,"[M+2H]2+",994,null,null,"PD_C",null,"[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(16-methylheptadecanoyl)oxy]propoxy]phosphonic acid","C43H73O10P",780.4941,null,"","HMDB0268002","","XTBFGRNYLZGPLP-BHZKLJNBSA-N","Human Metabolome Database"]
[1,1311,9,"18.85_819.5302m/z",18.852,819.5302,"",null,"✓",null,0.1301,"[M+K]+",887,null,null,"PD_D",null,"[(2R)-3-(docosanoyloxy)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy]phosphonic acid","C45H81O8P",780.5669,null,"","HMDB0115257",131822059,"TUMGSBPODLWWKU-GERJZLDHSA-N","Human Metabolome Database"]
[1,2181,2,"18.88_631.4517m/z",18.879,631.4517,"",null,"✓",null,1.2113,"[M+H-2H2O]+",973,null,null,"PD_C",null,"1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate","C45H62O4",666.4648,null,"247030-35-9","HMDB0034387",131751556,"DFRROFUPJNRAIP-UGJJRUAASA-N","Human Metabolome Database"]
[1,8731,54,"18.88_601.4802m/z",18.879,601.4802,"",null,"✓",null,3.9059,"[M+H-H2O]+",990,null,null,"PD_C",null,"(2R)-2-hydroxy-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate","C38H66O6",618.4859,null,"","HMDB0295221","","HBAVDTQXHZCPOM-ASIUXTMMSA-N","Human Metabolome Database"]
[1,3527,38,"18.90_459.7788m/z",18.905,459.7788,"",null,"✓",null,4.0931,"[M+H+Na]2+",987,null,null,"PD_C",null,"(2-{[(2R)-3-{[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C48H82NO12P",895.5575,null,"","HMDB0289345","","XAHGMJDQGFVIEO-ALKPCKJDSA-N","Human Metabolome Database"]
[1,7042,1,"18.90_839.5780m/z",18.905,839.578,"",null,"✓",null,0.9208,"[M+Na]+",990,null,null,"PD_C",null,"[(2R)-2-{[(9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphonic acid","C45H85O10P",816.588,null,"","HMDB0266435","","ZFZCUENRNZNWQL-IXTAHADESA-N","Human Metabolome Database"]
[1,11527,59,"18.90_616.5069n",18.905,"639.4961, 655.4700, 617.5137, 599.5026","[M+Na]+, [M+K]+, [M+H]+, [M+H-H2O]+",616.5069,"✓",null,0.2877,"[M+Na]+, [M+K]+, [M+H]+, [M+H-H2O]+",947,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate","C39H68O5",616.5067,null,"","HMDB0007276",53478119,"BMMVKOKTTXXULX-ZMIOHZPPSA-N","Human Metabolome Database"]
[1,10439,46,"18.90_831.5906m/z",18.905,831.5906,"",null,"✓",null,0.8888,"[M+H-H2O]+",732,null,null,"PD_D",null,"[(2R)-2-{[(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoyl]oxy}-3-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid","C49H85O9P",848.5931,null,"","HMDB0268535","","PUFQZJDPVGFPFP-QGFWZAPWSA-N","Human Metabolome Database"]
[1,11299,27,"18.93_392.7794m/z",18.931,392.7794,"",null,"✓",null,3.5444,"[M+2H]2+",997,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy}-3-(octadecanoyloxy)propoxy]phosphinic acid","C43H78NO9P",783.5414,null,"","HMDB0261112","","ONKAVCNKKQSYIH-UXBOQXGZSA-N","Human Metabolome Database"]
[1,11,36,"18.96_884.5757m/z",18.957,884.5757,"",null,"✓",null,0.5691,"[M+2Na-H]+",989,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}-2-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid","C47H86NO9P",839.604,null,"","HMDB0284635","","VQOPJSPKEPQYGN-NMSZWNHDSA-N","Human Metabolome Database"]
[1,6101,61,"18.96_425.7662m/z",18.957,425.7662,"",null,"✓",null,2.544,"[M+2H]2+",998,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-{[(5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy}-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propoxy]phosphoryl}oxy)propanoic acid","C46H76NO11P",849.5156,null,"","HMDB0282377","","RSSYZVFUTVNUJI-FUKMMVGRSA-N","Human Metabolome Database"]
[1,8759,75,"18.96_816.5883m/z",18.957,816.5883,"",null,"✓",null,2.1201,"[M+H-2H2O]+",990,null,null,"PD_C",null,"(2-{[(2R)-3-{[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-2-(icosanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium","C48H86NO9P",851.604,null,"","HMDB0286995","","KPXNUNPSNDEGBS-RJCCHASLSA-N","Human Metabolome Database"]
[1,6104,3,"18.96_933.5020m/z",18.957,933.502,"",{"$nulls":3},1.0675,"[M+2Na-H]+",895,null,null,"PD_D",null,"(2-{[(2R)-3-{[(2R)-2-amino-3-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}propanoyl]oxy}-2-(tetradecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium","C45H81N2O11PS",888.5299,null,"","HMDB0285619","","VPTHGOXHRYCITG-WMCCVBJWSA-N","Human Metabolome Database"]
[1,5058,2,"18.98_387.7675m/z",18.982,387.7675,"",null,"✓",null,0.3208,"[M+2H]2+",995,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid","C41H76NO10P",773.5207,null,"","HMDB0112569",52925672,"PGAOGZNIDPJUJD-CAWRKHGTSA-N","Human Metabolome Database"]
[1,9848,35,"18.98_910.5911m/z",18.982,910.5911,"",null,"✓",null,0.2487,"[M+2Na-H]+",979,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy}-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid","C49H88NO9P",865.6197,null,"","HMDB0284564","","JKMOCWPAYWAZKD-DAQYKKFLSA-N","Human Metabolome Database"]
[1,12313,98,"18.98_847.6023m/z",18.982,847.6023,"",{"$nulls":3},4.5745,"[M+K]+",895,null,null,"PD_D",null,"(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl 22-methyltetracosanoate","C48H88O9",808.6428,null,"","HMDB0298180","","JXGHRLSKEKWVRZ-VTOIKRBTSA-N","Human Metabolome Database"]
[1,2957,53,"19.01_842.6042m/z",19.008,842.6042,"",null,"✓",null,1.7739,"[M+H-2H2O]+",940,null,null,"PD_C",null,"(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C50H88NO9P",877.6197,null,"","HMDB0287916","","AYGLMTHZNQAUMG-TVLFUXSOSA-N","Human Metabolome Database"]
[1,5027,1,"19.01_407.7834m/z",19.008,407.7834,"",null,"✓",null,0.2341,"[M+2H]2+",994,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C44H80NO10P",813.552,null,"","HMDB0112366",52925334,"HLTSLFKLCKEHJR-FQQDVVKSSA-N","Human Metabolome Database"]
[1,6437,16,"19.01_849.6076m/z",19.008,849.6076,"",null,"✓",null,4.2398,"[2M+3H2O+2H]2+",863,null,null,"PD_D",null,"(5S,6R,7E,9E,11Z,14Z)-6-{[(2R)-2-amino-3-[(2R)-3-(docosanoyloxy)-2-hydroxypropoxy]-3-oxopropyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid","C48H85NO8S",835.5996,null,"","HMDB0296717","","NMAAZGNHPAUSMQ-RVSKRTSTSA-N","Human Metabolome Database"]
[1,6437,46,"19.01_849.6076m/z",19.008,849.6076,"",null,"✓",null,4.8207,"[M+NH4]+",873,null,null,"PD_D",null,"{2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid","C48H82NO8P",831.5778,null,"","HMDB0113362",131820474,"QDHBJDABNXLQFQ-TWXYFYTBSA-N","Human Metabolome Database"]
[1,2363,38,"19.03_780.5896m/z",19.034,780.5896,"",null,"✓",null,0.7736,"[M+H]+",937,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(1Z)-octadec-1-en-1-yloxy]propoxy]phosphinic acid","C45H82NO7P",779.5829,null,"","HMDB0009610",53479906,"OJCHOVMLEHFBOD-IKHSQHJKSA-N","Human Metabolome Database"]
[1,4527,11,"19.03_404.7795m/z",19.034,404.7795,"",null,"✓",null,3.7323,"[M+2H]2+",989,null,null,"PD_C",null,"","C45H78NO9P",807.5414,null,"","HMDB0261968","","RUJGJVHMHXHIJG-XDAPZJBHSA-N","Human Metabolome Database"]
[1,8030,15,"19.03_383.7560m/z",19.034,383.756,"",null,"✓",null,3.8294,"[M+2H]2+",996,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy}-3-[(9Z)-tetradec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C42H72NO9P",765.4945,null,"","HMDB0285748","","RBHYGKROVQJIHT-NQHOMFITSA-N","Human Metabolome Database"]
[1,5589,6,"19.06_666.5058m/z",19.061,666.5058,"",null,"✓",null,1.1169,"[M-e]+",999,null,null,"PD_C",null,"(2S)-1-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propan-2-yl hexadecanoate","C39H70O8",666.5071,null,"","HMDB0295584","","LPSRNJNRMBCUHF-BCSZILHPSA-N","Human Metabolome Database"]
[1,5589,62,"19.06_666.5058m/z",19.061,666.5058,"",null,"✓",null,4.3764,"[2M+3H2O+2H]2+",917,null,null,"PD_C",null,"(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl pentadecanoate","C38H68O8",652.4914,null,"","HMDB0295253","","BBUBLLZHPINDJQ-CHQDGFMNSA-N","Human Metabolome Database"]
[1,9443,86,"19.06_758.5692m/z",19.061,758.5692,"",null,"✓",null,0.3688,"[M+H]+",936,null,null,"PD_C",null,"[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid","C42H80NO8P",757.5622,null,"","HMDB0010565",9547032,"LPXFOQGBESUDAX-NLEYBKGJSA-N","Human Metabolome Database"]
[1,12621,39,"19.06_890.5862m/z",19.061,890.5862,"",null,"✓",null,2.1289,"[2M+3H2O+2H]2+",986,null,null,"PD_C",null,"[(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-3-[(11Z)-icos-11-enoyloxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid","C46H85O13P",876.5728,null,"","HMDB0269587","","AMIOAJYFQBHYDN-AJTQHCMDSA-N","Human Metabolome Database"]
[1,12621,69,"19.06_890.5862m/z",19.061,890.5862,"",null,"✓",null,2.2347,"[M+Na]+",986,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy}-3-[(11Z)-icos-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C48H86NO10P",867.5989,null,"","HMDB0287074","","HRZZKVDAQNLNCL-XOJRLLEPSA-N","Human Metabolome Database"]
[1,1495,54,"19.09_582.2720m/z",19.087,582.272,"",null,"✓",null,1.5429,"[M+H]+",990,null,null,"PD_C",null,"N-{7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide","C33H35N5O5",581.2638,null,"","HMDB0251916",3251,"XCGSFFUVFURLIX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,4736,69,"19.09_810.6445m/z",19.087,810.6445,"",{"$nulls":3},2.9471,"[M+2H]2+",999,null,null,"PD_C",null,"[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-(tricosanoyloxy)-3-(undecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(22-methyltetracosanoyl)oxy]-3-(tetracosanoyloxy)propoxy]phosphinic acid","C92H180O17P2",1619.2696,null,"","HMDB0201152","","BGUHFEBVHDRCOS-HXSUAWFVSA-N","Human Metabolome Database"]
[1,12377,45,"19.09_405.7877m/z",19.087,405.7877,"",null,"✓",null,4.6347,"[M+2H]2+",988,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-{[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy}propoxy]phosphinic acid","C45H80NO9P",809.5571,null,"","HMDB0283974","","PXGPDKQITDEQIW-IUPVQQJWSA-N","Human Metabolome Database"]
[1,6071,26,"19.14_426.7740m/z",19.138,426.774,"",null,"✓",null,2.5029,"[M+2H]2+",989,null,null,"PD_C",null,"(2S)-2-amino-3-({hydroxy[(2R)-2-[(11Z)-icos-11-enoyloxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propanoic acid","C46H78NO11P",851.5312,null,"","HMDB0282198","","XPXHLUDZFDQORN-NWDYSIRFSA-N","Human Metabolome Database"]
[1,6767,79,"19.14_886.5916m/z",19.138,886.5916,"",null,"✓",null,4.3262,"[M+H-2H2O]+",991,null,null,"PD_C",null,"trimethyl(2-{[(2R)-2-[(10Z,13Z,16Z)-tricosa-10,13,16-trienoyloxy]-3-{[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxy}propyl phosphono]oxy}ethyl)azanium","C51H88NO11P",921.6095,null,"","HMDB0288116","","RZVPBGBGXZAWDA-KLWLLXGYSA-N","Human Metabolome Database"]
[1,9147,70,"19.14_954.5785m/z",19.138,954.5785,"",null,"✓",null,2.3944,"[M+2Na-H]+",946,null,null,"PD_C",null,"(2-{[(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C50H88NO11P",909.6095,null,"","HMDB0288275","","LPQRIELBECVMHY-TXCXIZJBSA-N","Human Metabolome Database"]
[1,9203,79,"19.14_754.5747m/z",19.138,754.5747,"",null,"✓",null,3.5906,"[M+Na]+",921,null,null,"PD_C",null,"trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)azanium","C41H82NO7P",731.5829,null,"","HMDB0011238",52923930,"YMQWMWYMLSUPHY-DZGZMTAISA-N","Human Metabolome Database"]
[1,2417,67,"19.19_421.2726m/z",19.191,421.2726,"",null,"✓",null,2.9562,"[M+H]+",973,null,null,"PD_C",null,"(2-hydroxy-2-oxo-1,3,2λ⁵-dioxaphospholan-4-yl)methyl octadecanoate","C21H41O6P",420.2641,null,"","HMDB0007004",51040919,"BAAJXXGEGGUMMX-UHFFFAOYSA-N","Human Metabolome Database"]
[1,3410,5,"19.19_804.6273m/z",19.191,804.6273,"",null,"✓",null,0.9231,"[M+H-2H2O]+",936,null,null,"PD_C",null,"[2-(methylamino)ethoxy]({3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-2-(tetracosanoyloxy)propoxy})phosphinic acid","C48H90NO8P",839.6404,null,"","HMDB0113219",131820332,"WHHHQVJGJIHIOI-QCIRUWBISA-N","Human Metabolome Database"]
[1,5610,88,"19.19_807.5920m/z",19.191,807.592,"",null,"✓",null,2.6468,"[M+H-H2O]+",916,null,null,"PD_C",null,"[(2R)-2-{[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy}-3-(tetracosanoyloxy)propoxy]phosphonic acid","C47H85O9P",824.5931,null,"","HMDB0266293","","VVQDQASHDVHGHV-AHGOBYHLSA-N","Human Metabolome Database"]
[1,6160,38,"19.19_816.5779m/z",19.191,816.5779,"",null,"✓",null,3.7714,"[M+CH3OH+H]+",907,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-{[(5Z,8Z)-10-{3-[(2Z)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoyl]oxy}-2-(octadecanoyloxy)propoxy]phosphinic acid","C43H78NO9P",783.5414,null,"","HMDB0261089","","DMHVUWXFWJYOGA-KISBVDJHSA-N","Human Metabolome Database"]
[1,10115,1,"19.19_438.7928m/z",19.191,438.7928,"",null,"✓",null,3.8624,"[M+2H]2+",942,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-2-{[(5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoyl]oxy}-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]propoxy]phosphinic acid","C49H82NO10P",875.5676,null,"","HMDB0283990","","WJKCJMGLQDRMHJ-DPWXIRDDSA-N","Human Metabolome Database"]
[1,10437,75,"19.19_838.6323m/z",19.191,838.6323,"",null,"✓",null,3.3181,"[M+Na]+",911,null,null,"PD_C",null,"[2-(hexadecanoyloxy)-3-[(15Z)-tetracos-15-enoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid","C46H90NO8P",815.6404,null,"","HMDB0113731",131820843,"KCSYRENBBXODTR-HNENSFHCSA-N","Human Metabolome Database"]
[1,11734,57,"19.19_768.5515m/z",19.191,768.5515,"",null,"✓",null,0.1704,"[M+Na]+",991,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid","C41H80NO8P",745.5622,null,"","HMDB0009514",53479852,"AHVVIUYIKIQVDO-SGFDTVKUSA-N","Human Metabolome Database"]
[1,10437,9,"19.19_838.6323m/z",19.191,838.6323,"",null,"✓",null,0.306,"[M+H]+",898,null,null,"PD_D",null,"[2-(docosanoyloxy)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]propoxy][2-(methylamino)ethoxy]phosphinic acid","C48H88NO8P",837.6248,null,"","HMDB0113470",131820582,"JLEFKGATKSEIBG-WRHAJVAWSA-N","Human Metabolome Database"]
[1,11747,68,"19.19_839.6354m/z",19.191,839.6354,"",null,"✓",null,4.4066,"[M+2Na]2+",{"$nulls":3},"PD_D",null,"[(2R)-2,3-bis[(22-methyltetracosanoyl)oxy]propoxy][(2S)-3-({[(2R)-3-(decanoyloxy)-2-(tetracosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid","C93H182O17P2",1633.2852,null,"","HMDB0194623","","MMIKOVJVYVQAHX-CFFKPBBGSA-N","Human Metabolome Database"]
[1,3051,1,"19.27_935.6325m/z",19.265,935.6325,"",null,"✓",null,0.6733,"[M+NH4]+",906,null,null,"PD_C",null,"(2S)-2-amino-3-({[(2R)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-(docosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid","C48H88NO13P",917.5993,null,"","HMDB0282906","","HBHLDUVAVJDJLI-XSHGVXLBSA-N","Human Metabolome Database"]
[1,12594,36,"19.27_898.6292m/z",19.265,898.6292,"",null,"✓",null,0.4675,"[M+Na]+",950,null,null,"PD_C",null,"[2-(dimethylamino)ethoxy]({3-[(13Z)-docos-13-enoyloxy]-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyloxy]propoxy})phosphinic acid","C51H90NO8P",875.6404,null,"","HMDB0114461",131821568,"PJLNDAXKPUIBTN-BDPQHEILSA-N","Human Metabolome Database"]
[1,12594,66,"19.27_898.6292m/z",19.265,898.6292,"",null,"✓",null,2.2745,"[M+2Na-H]+",702,null,null,"PD_D",null,"(2-aminoethoxy)[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(15Z)-tetracos-15-enoyloxy]propoxy]phosphinic acid","C49H92NO8P",853.6561,null,"","HMDB0009759",53480031,"XXFSQQBOVKSJFP-DIBSRUJTSA-N","Human Metabolome Database"]
[1,11409,46,"19.29_577.4801m/z",19.291,577.4801,"",null,"✓",null,0.24,"[M+Na]+",992,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(12-methyltetradecanoyl)oxy]propan-2-yl hexadecanoate","C34H66O5",554.491,null,"","HMDB0093500",131802354,"IWRWRQRTBWQOJD-JYUUXGOASA-N","Human Metabolome Database"]
[1,10677,17,"19.32_316.2333m/z",19.317,316.2333,"",null,"✓",null,3.8101,"[M+2H]2+",997,null,null,"PD_C",null,"(2S)-1-hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate","C38H62O7",630.4496,null,"","HMDB0298653","","AJLAQLWZGYGONU-RNILTPRMSA-N","Human Metabolome Database"]
[1,11993,53,"19.32_778.5740m/z",19.317,778.574,"",null,"✓",null,0.5943,"[M+H-2H2O]+",993,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-{[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy}propoxy]phosphinic acid","C45H84NO9P",813.5884,null,"","HMDB0283802","","IVRYXRGKSRUNAA-LYNQHABJSA-N","Human Metabolome Database"]
[1,4838,14,"19.37_642.5227n",19.367,"665.5119, 681.4860, 643.5292","[M+Na]+, [M+K]+, [M+H]+",642.5227,"✓",null,0.6292,"[M+Na]+, [M+K]+, [M+H]+",999,null,null,"PD_C",null,"(2S)-3-hydroxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (11Z)-icos-11-enoate","C41H70O5",642.5223,null,"","HMDB0007396",53478212,"MPZCOUDYBXGVNA-WBTSYADVSA-N","Human Metabolome Database"]
[1,11510,91,"19.39_886.6296m/z",19.393,886.6296,"",null,"✓",null,2.5949,"[M+H-2H2O]+",988,null,null,"PD_C",null,"(2-{[(2R)-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}-3-[(15Z)-tetracos-15-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C52H92NO10P",921.6459,null,"","HMDB0288730","","KKHHPVJAKNXRQY-ABFHCUPSSA-N","Human Metabolome Database"]
[1,4620,56,"19.42_904.6021m/z",19.419,904.6021,"",null,"✓",null,4.6985,"[M+CH3OH+H]+",946,null,null,"PD_C",null,"(2-{[(2R)-3-{[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy}-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium","C50H82NO9P",871.5727,null,"","HMDB0287322","","GISIJIYGFLKCEV-YSCXIHDQSA-N","Human Metabolome Database"]
[1,11114,84,"19.42_860.6147m/z",19.419,860.6147,"",null,"✓",null,1.9304,"[M+H-H2O]+",943,null,null,"PD_C",null,"(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-{[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy}propyl phosphono]oxy}ethyl)trimethylazanium","C50H88NO9P",877.6197,null,"","HMDB0287930","","DOSZPRGQFHRQNV-VEUVSXQVSA-N","Human Metabolome Database"]
[1,5450,86,"19.44_86.0964m/z",19.444,86.0964,"",null,"✓",null,0.2509,"[M+H-H2O]+",999,null,null,"PD_C",null,"2-amino-3-methylbutan-1-ol","C5H13NO",103.0997,null,"","HMDB0244984","","NWYYWIJOWOLJNR-UHFFFAOYSA-N","Human Metabolome Database"]
[1,6635,75,"19.44_173.0934m/z",19.444,173.0934,"",null,"✓",null,1.7311,"[M+Na]+",1000,null,null,"PD_C",null,"6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde","C10H14O",150.1045,null,"23727-16-4","HMDB0035250",61130,"KMRMUZKLFIEVAO-UHFFFAOYSA-N","Human Metabolome Database"]
[1,140,11,"19.47_418.7953m/z",19.47,418.7953,"",null,"✓",null,3.9023,"[M+2H]2+",987,null,null,"PD_C",null,"(2-aminoethoxy)[(2R)-3-[(13Z)-docos-13-enoyloxy]-2-{[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxy}propoxy]phosphinic acid","C47H82NO9P",835.5727,null,"","HMDB0283864","","QDXDFAHCPYOCAR-JROBVZBYSA-N","Human Metabolome Database"]
[1,2760,30,"19.50_820.6198m/z",19.497,820.6198,"",null,"✓",null,1.9715,"[M+H-H2O]+",972,null,null,"PD_C",null,"","C48H88NO8P",837.6248,null,"","HMDB0008184",53478813,"KRZVEGHGJRMPEH-SXHNUEEOSA-N","Human Metabolome Database"]
[1,2760,76,"19.50_820.6198m/z",19.497,820.6198,"",null,"✓",null,2.9712,"[M+NH4]+",983,null,null,"PD_C",null,"(2-{[(2S,3R)-3-hydroxy-2-{7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanamido}octadecyl phosphono]oxy}ethyl)trimethylazanium","C43H83N2O9P",802.5836,null,"","HMDB0290499","","OLKXZUPPUQSCHG-YWAWUKLGSA-N","Human Metabolome Database"]
[1,1106,null,"0.58_636.6821n",0.581,"654.7160, 601.6632","[M+NH4]+, [M+H-2H2O]+",636.6821,"✓",null,null,""]
[1,1341,null,"13.61_977.0462m/z",13.612,977.0462,"",null,"✓",null,null,""]
[1,2383,null,"18.30_393.3035m/z",18.299,393.3035,"",null,"✓",null,null,""]
[1,3614,null,"0.70_116.0931m/z",0.704,116.0931,"",null,"✓",null,null,""]
[1,3825,null,"14.03_559.3264n",14.029,"560.3337, 582.3163","[M+H]+, [M+Na]+",559.3264,"✓",null,null,""]
[1,4790,null,"16.19_876.0222m/z",16.186,876.0222,"",null,"✓",null,null,""]
[1,5997,null,"16.29_595.3760n",16.292,640.3564,"[M+2Na-H]+",595.376,"✓",null,null,""]
[1,6133,null,"15.66_561.3404n",15.658,"526.3266, 594.3765","[M+H-2H2O]+, [M+CH3OH+H]+",561.3404,"✓",null,null,""]
[1,7437,null,"1.73_86.0979m/z",1.727,86.0979,"",null,"✓",null,null,""]
[1,8468,null,"7.15_580.9771m/z",7.146,580.9771,"",{"$nulls":4},""]
[1,8663,null,"0.56_607.7867m/z",0.561,607.7867,"",{"$nulls":4},""]
[1,9957,null,"17.23_589.4464n",17.229,"590.4537, 612.4360","[M+H]+, [M+Na]+",589.4464,"✓",null,null,""]
[1,10921,null,"16.93_346.2456n",16.925,"329.2424, 391.2125","[M+H-H2O]+, [M+2Na-H]+",346.2456,"✓",null,null,""]
[1,11196,null,"13.59_993.3799m/z",13.585,993.3799,"",null,"✓",null,null,""]
[1,11202,null,"18.22_845.5471n",18.224,"445.7628, 868.5372","[M+2Na]2+, [M+Na]+",845.5471,"✓",null,null,""]
[1,11204,null,"13.29_476.3790m/z",13.29,476.379,"",{"$nulls":4},""]
[1,11206,null,"0.56_543.8596m/z",0.561,543.8596,"",null,"✓",null,null,""]
[1,11210,null,"0.54_1002.7998m/z",0.535,1002.7998,"",null,"✓",null,null,""]
[1,11219,null,"0.56_1069.7302n",0.561,535.8724,"[M+2H]2+",1069.7302,"✓",null,null,""]
[1,11220,null,"0.56_664.8543m/z",0.561,664.8543,"",{"$nulls":4},""]
[1,11228,null,"13.29_223.2005m/z",13.29,223.2005,"",{"$nulls":4},""]
[1,11241,null,"10.22_488.2147n",10.221,"489.2220, 511.2042","[M+H]+, [M+Na]+",488.2147,"✓",null,null,""]
[1,11247,null,"8.67_714.6947m/z",8.666,714.6947,"",null,"✓",null,null,""]
[1,11251,null,"15.87_606.4768n",15.874,645.4399,"",606.4768,{"$nulls":3},""]
[1,11252,null,"15.78_1595.9824n",15.779,"809.9894, 820.9802","[M+H+Na]2+, [M+2Na]2+",1595.9824,"✓",null,null,""]
[1,11255,null,"16.85_580.3735n",16.848,"581.3807, 613.4075","[M+H]+, [M+CH3OH+H]+",580.3735,"✓",null,null,""]
[1,11281,null,"0.56_480.8398m/z",0.561,480.8398,"",null,"✓",null,null,""]
[1,11286,null,"15.11_245.6149m/z",15.114,245.6149,"",null,"✓",null,null,""]
[1,11292,null,"0.56_1545.6405n",0.561,773.8275,"[M+2H]2+",1545.6405,"✓",null,null,""]
[1,11294,null,"0.54_558.9010m/z",0.535,558.901,"",null,"✓",null,null,""]
[1,11304,null,"19.01_894.6050n",19.008,"470.2917, 917.5947","[M+2Na]2+, [M+Na]+",894.605,"✓",null,null,""]
[1,11309,null,"0.56_894.8157m/z",0.561,894.8157,"",null,"✓",null,null,""]
[1,11319,null,"12.60_884.3572n",12.599,"885.3645, 907.3464","[M+H]+, [M+Na]+",884.3572,"✓",null,null,""]
[1,11326,null,"5.31_248.1229n",5.309,"231.1196, 249.1325, 271.1145, 213.1116","[M+H-H2O]+, [M+H]+, [M+Na]+, [M+H-2H2O]+",248.1229,"✓",null,null,""]
[1,11332,null,"8.49_720.8799m/z",8.486,720.8799,"",null,"✓",null,null,""]
[1,11336,null,"0.74_455.1750n",0.739,"438.1717, 478.1585","[M+H-H2O]+, [M+Na]+",455.175,"✓",null,null,""]
[1,11339,null,"12.01_905.0430m/z",12.014,905.043,"",null,"✓",null,null,""]
[1,11340,null,"0.54_801.8351m/z",0.535,801.8351,"",null,"✓",null,null,""]
[1,11346,null,"9.57_332.1366n",9.568,"315.1333, 333.1443","[M+H-H2O]+, [M+H]+",332.1366,"✓",null,null,""]
[1,11348,null,"16.87_317.3470m/z",16.873,317.347,"",null,"✓",null,null,""]
[1,11350,null,"0.54_684.9256m/z",0.535,684.9256,"",null,"✓",null,null,""]
[1,11352,null,"15.36_1649.9603n",15.363,"825.9874, 847.9810","[M+2H]2+, [M+2Na]2+",1649.9603,"✓",null,null,""]
[1,11354,null,"17.23_690.5314n",17.229,"691.5386, 713.5208","[M+H]+, [M+Na]+",690.5314,"✓",null,null,""]
[1,11362,null,"16.29_324.2767n",16.292,"325.2840, 347.2664","[M+H]+, [M+Na]+",324.2767,"✓",null,null,""]
[1,11370,null,"13.61_985.1624m/z",13.612,985.1624,"",null,"✓",null,null,""]
[1,11371,null,"18.28_829.0648m/z",18.275,829.0648,"",{"$nulls":4},""]
[1,11381,null,"1.09_400.0185n",1.092,212.0075,"[M+H+Na]2+",400.0185,"✓",null,null,""]
[1,11388,null,"16.14_492.3799n",16.139,"493.3872, 515.3709","[M+H]+, [M+Na]+",492.3799,"✓",null,null,""]
[1,11392,null,"11.50_664.2389n",11.501,"665.2462, 687.2277","[M+H]+, [M+Na]+",664.2389,"✓",null,null,""]
[1,11408,null,"15.89_748.5466n",15.893,731.5433,"[M+H-H2O]+",748.5466,"✓",null,null,""]
[1,11419,null,"8.72_646.8387m/z",8.718,646.8387,"",null,"✓",null,null,""]
[1,11430,null,"0.58_400.8265m/z",0.581,400.8265,"",{"$nulls":4},""]
[1,11439,null,"16.61_402.3102n",16.606,435.3438,"[M+CH3OH+H]+",402.3102,"✓",null,null,""]
[1,11443,null,"11.27_546.2080n",11.273,"547.2153, 591.1876","[M+H]+, [M+2Na-H]+",546.208,"✓",null,null,""]
[1,11451,null,"14.65_546.3097n",14.65,"285.1531, 569.2992, 585.2719","[M+H+Na]2+, [M+Na]+, [M+K]+",546.3097,"✓",null,null,""]
[1,11455,null,"17.97_834.0318m/z",17.975,834.0318,"",{"$nulls":4},""]
[1,11472,null,"4.17_174.0838n",4.167,219.0536,"[M+2Na-H]+",174.0838,"✓",null,null,""]
[1,11474,null,"15.63_509.7874m/z",15.635,509.7874,"",{"$nulls":4},""]
[1,11477,null,"13.61_2913.4947n",13.612,"979.4995, 986.8288","[M+2H+Na]3+, [M+2Na+H]3+",2913.4947,"✓",null,null,""]
[1,11481,null,"16.65_295.6775m/z",16.655,295.6775,"",null,"✓",null,null,""]
[1,11494,null,"5.44_232.0257n",5.437,"215.0224, 233.0327","[M+H-H2O]+, [M+H]+",232.0257,"✓",null,null,""]
[1,11513,null,"0.56_751.7933m/z",0.561,751.7933,"",{"$nulls":4},""]
[1,11520,null,"16.42_556.4036n",16.419,"579.3929, 601.3748","[M+Na]+, [M+2Na-H]+",556.4036,"✓",null,null,""]
[1,11539,null,"15.22_554.8234m/z",15.217,554.8234,"",{"$nulls":4},""]
[1,11544,null,"13.61_964.3765m/z",13.612,964.3765,"",null,"✓",null,null,""]
[1,11545,null,"4.36_187.3361m/z",4.357,187.3361,"",null,"✓",null,null,""]
[1,11546,null,"10.74_316.1193n",10.741,"299.1160, 317.1265","[M+H-H2O]+, [M+H]+",316.1193,"✓",null,null,""]
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