raw_mass peak_height KEGG_mass(original) npossible KEGG_mass (Addukt) ppm KEGG_cid KEGG_formula KEGG_name uniqueID 117.11490 4.91000e+00 116.107623533119 1(1) 117.114815540201 0.721170397723885 HMDB12296 C6H14NO Trimethylaminoacetone; trimethyl(2-oxopropyl)azanium [cation] ([M+H]+) 131.11800 4.86000e+00 130.110723533119 1(2) 131.117889544981 0.842409272439004 C02714 C6H14N2O N-Acetylputrescine ([M+H]+) 131.11800 4.86000e+00 130.110723533119 2(2) 131.117889544981 0.842409272439004 HMDB02064 C6H14N2O N-Acetylputrescine (see KEGG C02714); N-(4-aminobutyl)acetamide [primary amine] ([M+H]+) 132.11320 4.41000e+00 131.105923533119 1(2) 132.113138517691 0.465375973085868 C00436 C5H13N3O N-Carbamoylputrescine ([M+H]+) 132.11320 4.41000e+00 131.105923533119 2(2) 132.113138517691 0.465375973085868 C17146 C5H13N3O 4-Guanidino-1-butanol ([M+H]+) 137.10720 4.38000e+00 136.099923533119 1(2) 137.107324861281 -0.910683618325931 C04203 C8H12N2 N,N-Dimethyl-1,4-phenylenediamine;N,N-Dimethyl-p-phenylenediamine;p-Amino-N,N-dimethylaniline ([M+H]+) 137.10720 4.38000e+00 136.099923533119 2(2) 137.107324861281 -0.910683618325931 C07430 C8H12N2 Phenelzine ([M+H]+) 142.05000 8.93000e+00 141.042723533119 1(5) 142.049869554831 0.918304604155416 C03824 C6H7NO3 2-Aminomuconate semialdehyde;2-Aminomuconate 6-semialdehyde ([M+H]+) 142.05000 8.93000e+00 141.042723533119 2(5) 142.049869554831 0.918304604155416 C04226 C6H7NO3 6-oxo-1,4,5,6-tetrahydronicotinate;1,4,5,6-Tetrahydro-6-oxonicotinate ([M+H]+) 142.05000 8.93000e+00 141.042723533119 3(5) 142.049869554831 0.918304604155416 C09960 C6H7NO3 Gentianaine ([M+H]+) 142.05000 8.93000e+00 141.042723533119 4(5) 142.049869554831 0.918304604155416 HMDB01280 C6H7NO3 2-Aminomuconic acid semialdehyde (see KEGG C03824); 2-amino-6-oxo-hexa-2,4-dienoic acid [aldehyde] ([M+H]+) 142.05000 8.93000e+00 141.042723533119 5(5) 142.049869554831 0.918304604155416 LMFA01060191 C6H7NO3 2-aminomuconic acid semialdehyde; 2-amino-6-oxo-2,4-hexadienoic acid [Oxo fatty acids [FA0106]] ([M+H]+) 157.07210 4.68000e+00 156.064823533119 1(2) 157.072001981681 0.62403392450861 C06558 C5H8N4O2 2,4-Dihydroxy-6-(N'-ethyl)amino-1,3,5-triazine ([M+H]+) 157.07210 4.68000e+00 156.064823533119 2(2) 157.072001981681 0.62403392450861 C11345 C5H8N4O2 Triazolealanine ([M+H]+) 166.08630 4.91000e+00 165.079023533119 1(8) 166.086255063551 0.27056084096607 C00079 C9H11NO2 L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid ([M+H]+) 166.08630 4.91000e+00 165.079023533119 2(8) 166.086255063551 0.27056084096607 C02057 C9H11NO2 Phenylalanine;alpha-Amino-beta-phenylpropionic acid ([M+H]+) 166.08630 4.91000e+00 165.079023533119 3(8) 166.086255063551 0.27056084096607 C02265 C9H11NO2 D-Phenylalanine;D-alpha-Amino-beta-phenylpropionic acid ([M+H]+) 166.08630 4.91000e+00 165.079023533119 4(8) 166.086255063551 0.27056084096607 C07527 C9H11NO2 Benzocaine;Ethyl aminobenzoate ([M+H]+) 166.08630 4.91000e+00 165.079023533119 5(8) 166.086255063551 0.27056084096607 HMDB00159 C9H11NO2 L-Phenylalanine (see KEGG C00079); 2-amino-3-phenyl-propanoic acid [primary amine] ([M+H]+) 166.08630 4.91000e+00 165.079023533119 6(8) 166.086255063551 0.27056084096607 HMDB01007 C9H11NO2 3-Pyridinebutanoic acid; 4-pyridin-3-ylbutanoic acid [carboxylic acid] ([M+H]+) 166.08630 4.91000e+00 165.079023533119 7(8) 166.086255063551 0.27056084096607 HMDB04992 C9H11NO2 Benzocaine (see KEGG C07527); ethyl 4-aminobenzoate [primary amine] ([M+H]+) 166.08630 4.91000e+00 165.079023533119 8(8) 166.086255063551 0.27056084096607 HMDB06044 C9H11NO2 Norsalsolinol; 1,2,3,4-tetrahydroisoquinoline-6,7-diol [phenol or hydroxyhetarene] ([M+H]+) 168.98960 5.23000e+00 167.982323533119 1(4) 168.989650973591 -0.301637444053898 C00074 C3H5O6P Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP ([M+H]+) 168.98960 5.23000e+00 167.982323533119 2(4) 168.989650973591 -0.301637444053898 C02798 C3H5O6P 3-Phosphonopyruvate ([M+H]+) 168.98960 5.23000e+00 167.982323533119 3(4) 168.989650973591 -0.301637444053898 C16849 C3H5O6P Hydroxypyruvaldehyde phosphate ([M+H]+) 168.98960 5.23000e+00 167.982323533119 4(4) 168.989650973591 -0.301637444053898 HMDB00263 C3H5O6P Phosphoenolpyruvic acid (see KEGG C00074); 2-phosphonooxyprop-2-enoic acid [carboxylic acid] ([M+H]+) 174.09150 4.31000e+00 173.084223533119 1(1) 174.091340443991 0.916506601468311 C12346 C11H11NO 1,3-Dimethyl-8-isoquinolinol ([M+H]+) 176.11030 4.71000e+00 175.103023533119 1(1) 176.110361635411 -0.349981863724065 C17249 C8H17NOS 7-Methylthioheptanaldoxime;7-(Methylsulfanyl)heptanal oxime ([M+H]+) 182.08130 5.15000e+00 181.074023533119 1(10) 182.081169683111 0.715707153886779 C00082 C9H11NO3 L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine ([M+H]+) 182.08130 5.15000e+00 181.074023533119 2(10) 182.081169683111 0.715707153886779 C01536 C9H11NO3 DL-Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine ([M+H]+) 182.08130 5.15000e+00 181.074023533119 3(10) 182.081169683111 0.715707153886779 C03290 C9H11NO3 L-threo-3-Phenylserine ([M+H]+) 182.08130 5.15000e+00 181.074023533119 4(10) 182.081169683111 0.715707153886779 C04368 C9H11NO3 3-Amino-3-(4-hydroxyphenyl)propanoate;beta-Tyrosine ([M+H]+) 182.08130 5.15000e+00 181.074023533119 5(10) 182.081169683111 0.715707153886779 C06420 C9H11NO3 D-Tyrosine;(R)-3-(p-Hydroxyphenyl)alanine;(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid ([M+H]+) 182.08130 5.15000e+00 181.074023533119 6(10) 182.081169683111 0.715707153886779 HMDB00158 C9H11NO3 L-Tyrosine (see KEGG C00082); 2-amino-3-(4-hydroxyphenyl)-propanoic acid [phenol or hydroxyhetarene] ([M+H]+) 182.08130 5.15000e+00 181.074023533119 7(10) 182.081169683111 0.715707153886779 HMDB01119 C9H11NO3 4-Hydroxy-4-(3-pyridyl)-butanoic acid; 4-hydroxy-4-pyridin-3-yl-butanoic acid [secondary alcohol] ([M+H]+) 182.08130 5.15000e+00 181.074023533119 8(10) 182.081169683111 0.715707153886779 HMDB02184 C9H11NO3 L-Threo-3-Phenylserine [secondary alcohol] ([M+H]+) 182.08130 5.15000e+00 181.074023533119 9(10) 182.081169683111 0.715707153886779 HMDB03831 C9H11NO3 Beta-Tyrosine (see KEGG C04368); 3-amino-3-(4-hydroxyphenyl)propanoic acid [phenol or hydroxyhetarene] ([M+H]+) 182.08130 5.15000e+00 181.074023533119 10(10) 182.081169683111 0.715707153886779 HMDB06050 C9H11NO3 o-Tyrosine; 2-amino-3-(2-hydroxyphenyl)propanoic acid [phenol or hydroxyhetarene] ([M+H]+) 199.02390 7.08000e+00 198.016623533119 1(2) 199.023714376661 0.932668584060403 C03223 C8H6O6 3,4-Dihydroxyphthalate ([M+H]+) 199.02390 7.08000e+00 198.016623533119 2(2) 199.023714376661 0.932668584060403 C03233 C8H6O6 4,5-Dihydroxyphthalate ([M+H]+) 201.98380 5.21000e+00 200.976523533119 1(2) 201.983840791951 -0.201956547970356 C05824 C3H7NO5S2 S-Sulfo-L-cysteine ([M+H]+) 201.98380 5.21000e+00 200.976523533119 2(2) 201.983840791951 -0.201956547970356 HMDB00731 C3H7NO5S2 Cysteine-S-sulfate (see KEGG C05824); (2R)-2-amino-3-sulfosulfanyl-propanoic acid [primary amine] ([M+H]+) 217.20380 9.65000e+00 216.196523533119 1(1) 217.203630544601 0.780167745700038 HMDB13239 C12H26NO2 Heptanoylcholine [cation] ([M+H]+) 219.04740 5.69000e+00 218.040123533119 1(1) 219.047427025701 -0.123378323602784 C06721 C12H10O2S cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene ([M+H]+) 227.13250 4.92000e+00 226.125223533119 1(1) 227.132494062261 0.0261421812830365 C11801 C10H18N4S 4-Methylburimamide ([M+H]+) 228.10190 5.56000e+00 227.094623533119 1(3) 228.101905127691 -0.0224798258898416 C03621 C14H13NO2 N-Acetoxy-4-aminobiphenyl ([M+H]+) 228.10190 5.56000e+00 227.094623533119 2(3) 228.101905127691 -0.0224798258898416 C04081 C14H13NO2 N-Hydroxy-4-acetylaminobiphenyl ([M+H]+) 228.10190 5.56000e+00 227.094623533119 3(3) 228.101905127691 -0.0224798258898416 C10679 C14H13NO2 Flindersine ([M+H]+) 229.12960 4.76000e+00 228.122323533119 1(1) 229.129516857801 0.362861014041181 C06656 C9H16N4O3 Deoxyguanidinoproclavaminic acid;Deoxyamidinoproclavaminate ([M+H]+) 231.02010 5.70000e+00 230.012823533119 1(1) 231.019878106561 0.960494082568406 C07034 C8H8Cl2N4 Guanabenz ([M+H]+) 231.07340 4.40000e+00 230.066123533119 1(1) 231.073264932981 0.584519979313547 C11800 C8H14N4S2 Thiaburimamide ([M+H]+) 232.14020 4.57000e+00 231.132923533119 1(1) 232.140415894651 -0.930018372545838 C01461 C8H16N5O3R R replaced by H in Xaa-Arg ([M+H]+) 234.15210 4.72000e+00 233.144823533119 1(1) 234.152226447391 -0.540022451266495 C17233 C11H23NO2S Hexahomomethionine ([M+H]+) 235.02470 4.29000e+00 234.017423533119 1(1) 235.024583405141 0.496096193329896 C04486 C12H10OS2 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene ([M+H]+) 237.02040 5.02000e+00 236.013123533119 1(1) 237.020379308141 0.0872999074866545 C04486 C12H10OS2 S34 isotope of 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene ([M+H]+) 241.11700 4.65000e+00 240.109723533119 1(1) 241.116940798441 0.245530422978478 HMDB13031 C9H14N5O3 O2'-4a-cyclic-tetrahydrobiopterin [hemiaminal] ([M+H]+) 244.11150 4.75000e+00 243.104223533119 1(2) 244.111424264531 0.310249492591915 C01893 C10H17N3O2S Biotin amide ([M+H]+) 244.11150 4.75000e+00 243.104223533119 2(2) 244.111424264531 0.310249492591915 HMDB01458 C10H17N3O2S Biotin amide (see KEGG C01893); 5-[(1R,2S,5S)-7-oxo-3-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pentanamide [thioether] ([M+H]+) 253.08610 4.59000e+00 252.078823533119 1(6) 253.085920710401 0.708413456824275 C03074 C16H12O3 4'-O-Methylisoflavone ([M+H]+) 253.08610 4.59000e+00 252.078823533119 2(6) 253.085920710401 0.708413456824275 C15111 C16H12O3 1-[2-(4-Hydroxyphenyl)-1-benzofuran-3-yl]ethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone ([M+H]+) 253.08610 4.59000e+00 252.078823533119 3(6) 253.085920710401 0.708413456824275 C15616 C16H12O3 7-Methoxyisoflavone ([M+H]+) 253.08610 4.59000e+00 252.078823533119 4(6) 253.085920710401 0.708413456824275 LMPK12050001 C16H12O3 7-Hydroxy-2-methylisoflavone [Isoflavonoids [PK1205]] ([M+H]+) 253.08610 4.59000e+00 252.078823533119 5(6) 253.085920710401 0.708413456824275 LMPK12110021 C16H12O3 7-Methoxyflavone [Flavones and Flavonols [PK1211]] ([M+H]+) 253.08610 4.59000e+00 252.078823533119 6(6) 253.085920710401 0.708413456824275 LMPK12110100 C16H12O3 6-Methoxyflavone [Flavones and Flavonols [PK1211]] ([M+H]+) 256.16560 4.87000e+00 255.158323533119 1(1) 256.165568013371 0.124866996126137 C16138 C12H21N3O3 L-Pyrrolysine;Pyrrolysine ([M+H]+) 257.09340 4.18000e+00 256.086123533119 1(1) 257.093211595591 0.732824759248142 C15341 C11H13FN2O4 Fluorofelbamate ([M+H]+) 260.04340 5.05000e+00 259.036123533119 1(3) 260.043463844051 -0.245513060507576 C01075 C6H13NO8S N-Sulfo-D-glucosamine ([M+H]+) 260.04340 5.05000e+00 259.036123533119 2(3) 260.043463844051 -0.245513060507576 HMDB00592 C6H13NO8S Glucosamine 6-sulfate (see KEGG C04132); [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate [hemiacetal] ([M+H]+) 260.04340 5.05000e+00 259.036123533119 3(3) 260.043463844051 -0.245513060507576 HMDB01481 C6H13NO8S N-Sulfo-D-glucosamine (see KEGG C01075); (2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxane [hemiacetal] ([M+H]+) 260.17580 6.74000e+00 259.168523533119 1(2) 260.175738774251 0.235324534385463 C07627 C15H21N3O Primaquine ([M+H]+) 261.25750 4.91000e+00 260.250223533119 1(2) 261.257677493121 -0.67938000243661 C01554 C19H32 Androstane;5alpha-Androstane ([M+H]+) 261.25750 4.91000e+00 260.250223533119 2(2) 261.257677493121 -0.67938000243661 LMST02020056 C19H32 5alpha-androstane (see KEGG C01554) [C19 steroids (androgens) and derivatives [ST0202]] ([M+H]+) 262.04770 1.45100e+01 261.040423533119 1(5) 262.047500202861 0.762445688446791 C06501 C9H12NO6P Phosphotyrosine;Phosphonotyrosine ([M+H]+) 262.04770 1.45100e+01 261.040423533119 2(5) 262.047500202861 0.762445688446791 HMDB06049 C9H12NO6P O-Phosphotyrosine (see KEGG C06501); (2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid [primary amine] ([M+H]+) 262.04770 1.45100e+01 261.040423533119 3(5) 262.047710225491 -0.0390214872947291 C01075 C6H13NO8S O18 isotope of N-Sulfo-D-glucosamine ([M+H]+) 262.04770 1.45100e+01 261.040423533119 4(5) 262.047710225491 -0.0390214872947291 HMDB00592 C6H13NO8S O18 isotope of Glucosamine 6-sulfate (see KEGG C04132); [(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate [hemiacetal] ([M+H]+) 262.04770 1.45100e+01 261.040423533119 5(5) 262.047710225491 -0.0390214872947291 HMDB01481 C6H13NO8S O18 isotope of N-Sulfo-D-glucosamine (see KEGG C01075); (2S,3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-(sulfoamino)oxane [hemiacetal] ([M+H]+) 266.07690 5.60000e+00 265.069623533119 1(1) 266.077146931791 -0.928046707431476 C16625 C11H11N3O5 Isoniazid alpha-ketoglutaric acid ([M+H]+) 276.17450 5.04000e+00 275.167223533119 1(1) 276.174676145131 -0.637803747192323 C06931 C20H21N Cyclobenzaprine ([M+H]+) 277.03720 5.15000e+00 276.029923533119 1(1) 277.037446305751 -0.889071038236074 C15627 C13H9ClN2O3 GW 9662;2-Chloro-5-nitrobenzanilide ([M+H]+) 277.09160 4.91000e+00 276.084323533119 1(1) 277.091793936481 -0.699900253088363 C08512 C11H16O8 Ranunculin ([M+H]+) 278.24760 4.68000e+00 277.240323533119 1(2) 278.247841085391 -0.866441942343552 LMSP01080035 C18H31NO Obscuraminol A; 1-deoxy-sphinga-6Z,9Z,12Z,15Z-tetraenine [Sphingoid base analogs [SP0108]] ([M+H]+) 278.24760 4.68000e+00 277.240323533119 2(2) 278.247841085391 -0.866441942343552 LMSP01080036 C18H31NO Crucigasterin 277; 1-deoxy-sphinga-5E,9Z,12Z,15Z-tetraenine [Sphingoid base analogs [SP0108]] ([M+H]+) 300.08690 4.57000e+00 299.079623533119 1(1) 300.086648986371 0.836469799238298 C08472 C16H13NO5 Avenanthramide A ([M+H]+) 301.27380 4.80000e+00 300.266523533119 1(29) 301.273721480081 0.260626443409054 C03042 C18H36O3 (R)-2-Hydroxystearate ([M+H]+) 301.27380 4.80000e+00 300.266523533119 2(29) 301.273721480081 0.260626443409054 C03045 C18H36O3 (S)-2-Hydroxystearate ([M+H]+) 301.27380 4.80000e+00 300.266523533119 3(29) 301.273721480081 0.260626443409054 C03195 C18H36O3 (R)-10-Hydroxystearate ([M+H]+) 301.27380 4.80000e+00 300.266523533119 4(29) 301.273721480081 0.260626443409054 HMDB10737 C18H36O3 (R)-3-Hydroxy-Octadecanoic acid; (3R)-3-hydroxyoctadecanoic acid [secondary alcohol] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 5(29) 301.273721480081 0.260626443409054 LMFA01050054 C18H36O3 DL-2-hydroxy stearic acid; 2-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 6(29) 301.273721480081 0.260626443409054 LMFA01050055 C18H36O3 DL-3-hydroxy stearic acid; 3-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 7(29) 301.273721480081 0.260626443409054 LMFA01050056 C18H36O3 DL-4-hydroxy stearic acid; 4-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 8(29) 301.273721480081 0.260626443409054 LMFA01050057 C18H36O3 DL-5-hydroxy stearic acid; 5-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 9(29) 301.273721480081 0.260626443409054 LMFA01050058 C18H36O3 DL-6-hydroxy stearic acid; 6-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 10(29) 301.273721480081 0.260626443409054 LMFA01050059 C18H36O3 DL-7-hydroxy stearic acid; 7-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 11(29) 301.273721480081 0.260626443409054 LMFA01050060 C18H36O3 DL-8-hydroxy stearic acid; 8-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 12(29) 301.273721480081 0.260626443409054 LMFA01050061 C18H36O3 DL-9-hydroxy stearic acid; 9-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 13(29) 301.273721480081 0.260626443409054 LMFA01050062 C18H36O3 DL-10-hydroxy stearic acid; 10-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 14(29) 301.273721480081 0.260626443409054 LMFA01050063 C18H36O3 DL-11-hydroxy stearic acid; 11-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 15(29) 301.273721480081 0.260626443409054 LMFA01050064 C18H36O3 DL-12-hydroxy stearic acid; 12-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 16(29) 301.273721480081 0.260626443409054 LMFA01050065 C18H36O3 DL-13-hydroxy stearic acid; 13-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 17(29) 301.273721480081 0.260626443409054 LMFA01050066 C18H36O3 14-hydroxy stearic acid; 14-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 18(29) 301.273721480081 0.260626443409054 LMFA01050067 C18H36O3 15-hydroxy stearic acid; 15-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 19(29) 301.273721480081 0.260626443409054 LMFA01050068 C18H36O3 16-hydroxy stearic acid; 16-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 20(29) 301.273721480081 0.260626443409054 LMFA01050069 C18H36O3 17-hydroxy stearic acid; 17-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 21(29) 301.273721480081 0.260626443409054 LMFA01050070 C18H36O3 18-hydroxy stearic acid; 18-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 22(29) 301.273721480081 0.260626443409054 LMFA01050274 C18H36O3 3-hydroxy-16-methyl-heptadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 23(29) 301.273721480081 0.260626443409054 LMFA01050286 C18H36O3 2R-hydroxy-stearic acid; 2R-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 24(29) 301.273721480081 0.260626443409054 LMFA01050287 C18H36O3 3R-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 25(29) 301.273721480081 0.260626443409054 LMFA01050288 C18H36O3 9R-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 26(29) 301.273721480081 0.260626443409054 LMFA01050289 C18H36O3 9S-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 27(29) 301.273721480081 0.260626443409054 LMFA01050354 C18H36O3 12R-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 28(29) 301.273721480081 0.260626443409054 LMFA01050355 C18H36O3 13R-hydroxy-octadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 301.27380 4.80000e+00 300.266523533119 29(29) 301.273721480081 0.260626443409054 LMFA01050360 C18H36O3 (R)-10-hydroxystearic acid (see KEGG C03195); 10R-hydroxyoctadecanoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 302.96930 5.06000e+00 301.962023533119 1(1) 302.969132933451 0.551430620046828 C14431 C6H11N2O4PS3 Methidathion ([M+H]+) 304.26320 5.17000e+00 303.255923533119 1(1) 304.263491149531 -0.95690024621616 LMFA08010007 C20H33NO Arachidonoyl amine; 5Z,8Z,11Z,14Z-eicosatetraenoyl amine [Primary amides [FA0801]] ([M+H]+) 306.04880 6.94000e+00 305.041523533119 1(3) 306.048562831981 0.774935301347151 C00941 C9H12N3O7P 3',5'-Cyclic CMP;Cytidine 3',5'-cyclic monophosphate ([M+H]+) 306.04880 6.94000e+00 305.041523533119 2(3) 306.048562831981 0.774935301347151 C02354 C9H12N3O7P 2',3'-Cyclic CMP ([M+H]+) 306.04880 6.94000e+00 305.041523533119 3(3) 306.048562831981 0.774935301347151 HMDB11691 C9H12N3O7P Cytidine 2',3'-cyclic phosphate; 4-amino-1-[7-hydroxy-2-(hydroxymethyl)-7-oxo-3,6,8-trioxa-7$l^{5}-phosphabicyclo[3.3.0]octan-4-yl]pyrimidin-2-one [primary alcohol] ([M+H]+) 307.19760 6.17000e+00 306.190323533119 1(1) 307.197596417621 0.0116614811071074 C00384 C12H25N4O5R R replaced by H in Neomycin ([M+H]+) 315.05280 4.87000e+00 314.045523533119 1(1) 315.053096369891 -0.940699117837074 C06921 C16H11ClN2O3 Clorazepate;Clorazepic acid ([M+H]+) 328.22710 5.70000e+00 327.219823533119 1(2) 328.227105640811 -0.0171856954180307 C06863 C21H29NO2 Butorphanol ([M+H]+) 328.22710 5.70000e+00 327.219823533119 2(2) 328.227105640811 -0.0171856954180307 C15177 C21H29NO2 17-Methylandrosta-2,4-dieno[2,3-d]isoxazol-17beta-ol ([M+H]+) 330.12340 9.06000e+00 329.116123533119 1(1) 330.123703201391 -0.918448649739438 C11569 C20H15N3O2 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)bis-phenol ([M+H]+) 336.17400 4.57000e+00 335.166723533119 1(1) 336.174024521091 -0.0729416641578192 C07792 C17H25N3O2S Naratriptan ([M+H]+) 347.13390 5.73000e+00 346.126623533119 1(4) 347.133658748461 0.694981213204704 C09771 C15H22O9 Aucubin ([M+H]+) 347.13390 5.73000e+00 346.126623533119 2(4) 347.133658748461 0.694981213204704 C11671 C15H22O9 Deutzioside ([M+H]+) 347.13390 5.73000e+00 346.126623533119 3(4) 347.133658748461 0.694981213204704 LMPR0102070006 C15H22O9 Aucubin (see KEGG C09771) [C10 isoprenoids (monoterpenes) [PR0102]] ([M+H]+) 347.13390 5.73000e+00 346.126623533119 4(4) 347.133658748461 0.694981213204704 LMPR0102070036 C15H22O9 Deutzioside (see KEGG C11671) [C10 isoprenoids (monoterpenes) [PR0102]] ([M+H]+) 352.16170 5.42000e+00 351.154423533119 1(3) 352.161545262051 0.439394599138541 C03300 C15H21N5O5 O-beta-D-Xylosylzeatin;O-beta-D-Xyloxylzeatin ([M+H]+) 352.16170 5.42000e+00 351.154423533119 2(3) 352.161545262051 0.439394599138541 C16431 C15H21N5O5 trans-Zeatin riboside ([M+H]+) 352.16170 5.42000e+00 351.154423533119 3(3) 352.161545262051 0.439394599138541 C16449 C15H21N5O5 cis-Zeatin riboside ([M+H]+) 353.28380 4.75000e+00 352.276523533119 1(1) 353.283892240961 -0.261095926305687 C14879 C25H36O 17-Methyl-3-(2,4-cyclopentadien-1-ylidene)-5alpha-androstane-17beta-ol ([M+H]+) 354.86510 5.25000e+00 353.857823533119 1(1) 354.864844212211 0.720802888199658 C15244 C12H3Cl5O2 7-Hydroxy-1,2,3,6,8-pentachlorodibenzofuran;2,4,7,8,9-Pentachloro-3-dibenzofuranol ([M+H]+) 356.18310 4.79000e+00 355.175823533119 1(2) 356.183265399681 -0.464367009418204 LMGP01050062 C14H30NO7P PC(6:0/0:0); 1-hexanoyl-sn-glycero-3-phosphocholine [Monoacylglycerophosphocholines [GP0105]] ([M+H]+) 356.18310 4.79000e+00 355.175823533119 2(2) 356.183265399681 -0.464367009418204 LMGP01050093 C14H30NO7P PC(0:0/6:0); 2-hexanoyl-sn-glycero-3-phosphocholine [Monoacylglycerophosphocholines [GP0105]] ([M+H]+) 357.21750 5.57000e+00 356.210223533119 1(1) 357.217269233081 0.646012356467142 C06497 C21H28N2O3 WIN I(S);WIN 52084 (S);5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole ([M+H]+) 358.20880 6.75000e+00 357.201523533119 1(1) 358.208495454471 0.85018997018144 C01341 C15H27N5O5 E-64 ([M+H]+) 359.21180 4.85000e+00 358.204523533119 1(1) 359.211850292251 -0.14000723525651 C01341 C15H27N5O5 C13 isotope of E-64 ([M+H]+) 359.27920 4.73000e+00 358.271923533119 1(6) 359.279200783341 -0.00218031275473275 HMDB05076 C20H38O5 13,14-Dihydro PGF-1a; 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoctyl]cyclopentyl]heptanoic acid [secondary alcohol] ([M+H]+) 359.27920 4.73000e+00 358.271923533119 2(6) 359.279200783341 -0.00218031275473275 LMFA01050121 C20H38O5 9,13-dihydroxy-10-ethoxy-11-octadecenoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 359.27920 4.73000e+00 358.271923533119 3(6) 359.279200783341 -0.00218031275473275 LMFA01050122 C20H38O5 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [Hydroxy fatty acids [FA0105]] ([M+H]+) 359.27920 4.73000e+00 358.271923533119 4(6) 359.279200783341 -0.00218031275473275 LMFA01080003 C20H38O5 11,13-dimethoxy-12-hydroxy-9-octadecenoic acid [Methoxy fatty acids [FA0108]] ([M+H]+) 359.27920 4.73000e+00 358.271923533119 5(6) 359.279200783341 -0.00218031275473275 LMFA01080004 C20H38O5 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid [Methoxy fatty acids [FA0108]] ([M+H]+) 359.27920 4.73000e+00 358.271923533119 6(6) 359.279200783341 -0.00218031275473275 LMFA01080005 C20H38O5 9,12-dimethoxy-13-hydroxy-10-octadecenoic acid [Methoxy fatty acids [FA0108]] ([M+H]+) 361.11320 7.27000e+00 360.105923533119 1(1) 361.112923303881 0.766230974076077 HMDB00496 C15H20O10 3-Methoxy-4-hydroxyphenylglycol glucuronide (see KEGG C03033); (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethoxy]oxane-2-carboxylic acid [acetal] ([M+H]+) 364.26350 5.01000e+00 363.256223533119 1(2) 364.263491149531 0.0242968868521386 C10641 C25H33NO Aurachin D ([M+H]+) 364.26350 5.01000e+00 363.256223533119 2(2) 364.263491149531 0.0242968868521386 C15128 C25H33NO 1'H-5alpha-Androst-2-eno[3,2-b]indol-17beta-ol ([M+H]+) 365.15970 5.31000e+00 364.152423533119 1(4) 365.159479573481 0.603644156184024 C03579 C19H24O7 2beta-Hydroxygibberellin 1;Gibberellin A8 ([M+H]+) 365.15970 5.31000e+00 364.152423533119 2(4) 365.159479573481 0.603644156184024 C09585 C19H24O7 Vernomygdin ([M+H]+) 365.15970 5.31000e+00 364.152423533119 3(4) 365.159479573481 0.603644156184024 C09607 C19H24O7 Zexbrevin B ([M+H]+) 365.15970 5.31000e+00 364.152423533119 4(4) 365.159479573481 0.603644156184024 LMPR0104170005 C19H24O7 Gibberellin A8 (see KEGG C03579) [C20 isoprenoids (diterpenes) [PR0104]] ([M+H]+) 369.22990 4.95000e+00 368.222623533119 1(1) 369.229845292441 0.148166654439562 C07506 C23H30NO3 Propantheline ([M+H]+) 372.18030 5.95000e+00 371.173023533119 2(7) 372.180549371211 -0.670027970309299 C05322 C21H25NO5 7-O-Acetylsalutaridinol;Salutaridinol acetate ([M+H]+) 372.18030 5.95000e+00 371.173023533119 3(7) 372.180549371211 -0.670027970309299 C09371 C21H25NO5 Capaurine ([M+H]+) 372.18030 5.95000e+00 371.173023533119 4(7) 372.180549371211 -0.670027970309299 C10569 C21H25NO5 Androcymbine ([M+H]+) 372.18030 5.95000e+00 371.173023533119 5(7) 372.180549371211 -0.670027970309299 C11250 C21H25NO5 Demecolcine;Colcemid ([M+H]+) 372.18030 5.95000e+00 371.173023533119 6(7) 372.180549371211 -0.670027970309299 C16708 C21H25NO5 Isoandrocymbine ([M+H]+) 372.18030 5.95000e+00 371.173023533119 7(7) 372.180549371211 -0.670027970309299 C16713 C21H25NO5 Floramultine ([M+H]+) 385.12860 8.00000e+00 384.121323533119 1(2) 385.128865233761 -0.688688819820057 C00021 C14H20N6O5S S-Adenosyl-L-homocysteine;S-Adenosylhomocysteine ([M+H]+) 385.12860 8.00000e+00 384.121323533119 2(2) 385.128865233761 -0.688688819820057 HMDB00939 C14H20N6O5S S-Adenosylhomocysteine (see KEGG C00021); (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid [secondary alcohol] ([M+H]+) 387.23740 4.82000e+00 386.230123533119 1(2) 387.237729894181 -0.851917146931188 C11990 C20H34O7 Oleandolide ([M+H]+) 387.23740 4.82000e+00 386.230123533119 2(2) 387.237729894181 -0.851917146931188 LMPK04000031 C20H34O7 Oleandolide (see KEGG C11990) [Macrolides and lactone polyketides [PK04]] ([M+H]+) 395.25830 5.73000e+00 394.251023533119 1(1) 395.258071415941 0.578315645784433 C14259 C26H34O3 Stanolone benzoate;Dihydrotestosterone benzoate;DHT benzoate ([M+H]+) 402.18270 6.67000e+00 401.175423533119 1(1) 402.182360953141 0.843017014363828 C07663 C21H24FN3O4 Moxifloxacin ([M+H]+) 402.24220 6.28000e+00 401.234923533119 1(1) 402.242104080911 0.238461029215102 C11292 C19H35N3O4S N-Acetylleucyl-leucyl-methioninal ([M+H]+) 408.80770 6.09000e+00 407.800423533119 1(3) 408.807634956651 0.159104999795791 C14382 C12H3Cl7O 4-Hydroxy-2,2',3,4',5,5',6-heptachlorobiphenyl;2,2',3,4',5,5',6-Heptachloro-4-biphenylol ([M+H]+) 408.80770 6.09000e+00 407.800423533119 2(3) 408.807634956651 0.159104999795791 C14726 C12H3Cl7O 2,2',3,3',4',5,5'-heptachloro-4-biphenylol ([M+H]+) 408.80770 6.09000e+00 407.800423533119 3(3) 408.807634956651 0.159104999795791 C15213 C12H3Cl7O 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol ([M+H]+) 415.39340 5.02000e+00 414.386123533119 1(28) 415.393442689941 -0.102769906888152 C01753 C29H50O Sitosterol;beta-Sitosterol ([M+H]+) 415.39340 5.02000e+00 414.386123533119 2(28) 415.393442689941 -0.102769906888152 C04530 C29H50O 4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol ([M+H]+) 415.39340 5.02000e+00 414.386123533119 3(28) 415.393442689941 -0.102769906888152 C08839 C29H50O Schottenol ([M+H]+) 415.39340 5.02000e+00 414.386123533119 4(28) 415.393442689941 -0.102769906888152 C15915 C29H50O 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol ([M+H]+) 415.39340 5.02000e+00 414.386123533119 5(28) 415.393442689941 -0.102769906888152 HMDB00649 C29H50O Clionasterol; (3b,24S)-stigmast-5-en-3-ol [secondary alcohol] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 6(28) 415.393442689941 -0.102769906888152 HMDB00852 C29H50O Beta-Sitosterol (see KEGG C01753); (3S,8S,9S,10R,13R,14S,17R)-17-[(2S,5S)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol [secondary alcohol] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 7(28) 415.393442689941 -0.102769906888152 HMDB06840 C29H50O 4,4-Dimethyl-5a-cholesta-8-en-3b-ol (see KEGG C15915); (3S,5R,10S,13R,17R)-4,4,10, 13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,11,12,14,15,16, 17-dodecahydrocyclopenta[a]phenanthren-3-ol [secondary alcohol] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 8(28) 415.393442689941 -0.102769906888152 LMST01010207 C29H50O 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol (see KEGG C04530); 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol [Cholesterol and derivatives [ST0101]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 9(28) 415.393442689941 -0.102769906888152 LMST01010225 C29H50O 4,4-Dimethyl-5a-cholesta-8-en-3b-ol [Cholesterol and derivatives [ST0101]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 10(28) 415.393442689941 -0.102769906888152 LMST01010306 C29H50O Echissaposterol; 27-nor-23,26,26-trimethyl-cholest-5-en-3beta-ol [Cholesterol and derivatives [ST0101]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 11(28) 415.393442689941 -0.102769906888152 LMST01010331 C29H50O 4alpha,14alpha-dimethyl-5alpha-cholest-9(11)-en-3beta-ol [Cholesterol and derivatives [ST0101]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 12(28) 415.393442689941 -0.102769906888152 LMST01030108 C29H50O stigmast-22E-en-3beta-ol [Ergosterols and C24-methyl derivatives [ST0103]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 13(28) 415.393442689941 -0.102769906888152 LMST01030139 C29H50O 4,24-Dimethylcholest-24-en-3beta-ol [Ergosterols and C24-methyl derivatives [ST0103]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 14(28) 415.393442689941 -0.102769906888152 LMST01030140 C29H50O 14-nor-lanosta-5-en-3beta-ol [Ergosterols and C24-methyl derivatives [ST0103]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 15(28) 415.393442689941 -0.102769906888152 LMST01030145 C29H50O 23,24-Dimethylcholest-22-en-3beta-ol [Ergosterols and C24-methyl derivatives [ST0103]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 16(28) 415.393442689941 -0.102769906888152 LMST01031033 C29H50O Aplysterol; (25S)-24R,26-dimethylcholest-5-en-3beta-ol [Ergosterols and C24-methyl derivatives [ST0103]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 17(28) 415.393442689941 -0.102769906888152 LMST01031047 C29H50O 23-methylene-24-methylcholestanol; 23-methylene-24-methyl-5alpha-cholestan-3beta-ol [Ergosterols and C24-methyl derivatives [ST0103]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 18(28) 415.393442689941 -0.102769906888152 LMST01040122 C29H50O Clionasterol; poriferast-5-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 19(28) 415.393442689941 -0.102769906888152 LMST01040125 C29H50O poriferast-7-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 20(28) 415.393442689941 -0.102769906888152 LMST01040129 C29H50O Sitosterol (see KEGG C01753); stigmast-5-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 21(28) 415.393442689941 -0.102769906888152 LMST01040133 C29H50O Scottenol; stigmast-7-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 22(28) 415.393442689941 -0.102769906888152 LMST01040134 C29H50O poriferast-8(14)-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 23(28) 415.393442689941 -0.102769906888152 LMST01040135 C29H50O stigmast-25-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 24(28) 415.393442689941 -0.102769906888152 LMST01040141 C29H50O poriferast-8-en-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 25(28) 415.393442689941 -0.102769906888152 LMST01040157 C29H50O Fucostanol; 5alpha-24E-ethylidene-cholestan-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 26(28) 415.393442689941 -0.102769906888152 LMST01040162 C29H50O 28-Isofucostanol; 5alpha-24Z-ethylidene-cholestan-3beta-ol [Stigmasterols and C24-ethyl derivatives [ST0104]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 27(28) 415.393442689941 -0.102769906888152 LMST01110010 C29H50O Petrostanol; (25R)-24R,26R-dimethyl-26,27-cyclo-5alpha-cholestan-3beta-ol [Calysterols and cyclopropyl sidechain derivatives [ST0111]] ([M+H]+) 415.39340 5.02000e+00 414.386123533119 28(28) 415.393442689941 -0.102769906888152 LMST01110011 C29H50O 23,24-dihydro-5alpha-calystanol; (24S)-23S,28R-cyclostigmastan-3beta-ol [Calysterols and cyclopropyl sidechain derivatives [ST0111]] ([M+H]+) 439.28580 6.27000e+00 438.278523533119 1(1) 439.285623576381 0.401614664065202 C09229 C29H34N4 Ochrolifuanine A ([M+H]+) 453.33590 5.40000e+00 452.328623533119 1(6) 453.336321736641 -0.930296146950617 LMST03020444 C30H44O3 (17E)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homovitamin D3 / (17E)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homocholecalciferol; (5Z,7E,17E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol [Vitamin D3 and derivatives [ST0302]] ([M+H]+) 453.33590 5.40000e+00 452.328623533119 2(6) 453.336321736641 -0.930296146950617 LMST03020445 C30H44O3 (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homovitamin D3 / (17Z)-1alpha,25-dihydroxy-26,27-dimethyl-17,20,22,22,23,23-hexadehydro-24a-homocholecalciferol; (5Z,7E,17Z)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),17(20)-cholestatetraen-22-yne-1,3,25-triol [Vitamin D3 and derivatives [ST0302]] ([M+H]+) 453.33590 5.40000e+00 452.328623533119 3(6) 453.336321736641 -0.930296146950617 LMST03020446 C30H44O3 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-20,21,22,22,23,23-hexadehydro-24a-homocholecalciferol; (5Z,7E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),20-cholestatetraen-22-yne-1,3,25-triol [Vitamin D3 and derivatives [ST0302]] ([M+H]+) 453.33590 5.40000e+00 452.328623533119 4(6) 453.336321736641 -0.930296146950617 LMST03020447 C30H44O3 (22E,24E,24bE)-1alpha,25-dihydroxy-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomovitamin D3 / (22E,24E,24bE)-1alpha,25-dihydroxy-22,23,24,24a,24b,24c-hexadehydro-24a,24b,24c-trihomocholecalciferol; (5Z,7E,22E,24E,24bE)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22,24,24b-cholestahexaene-1,3,25-triol [Vitamin D3 and derivatives [ST0302]] ([M+H]+) 453.33590 5.40000e+00 452.328623533119 5(6) 453.336321736641 -0.930296146950617 LMST03020643 C30H44O3 VD 2728; (5Z,7E,16Z,22E,24E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestahexaene-1,3,25-triol [Vitamin D3 and derivatives [ST0302]] ([M+H]+) 453.33590 5.40000e+00 452.328623533119 6(6) 453.336321736641 -0.930296146950617 LMST03020644 C30H44O3 VD 2736; (5Z,7E,16Z,22E,24E)-(1S,3R,20S)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19),22,24-cholestahexaene-1,3,25-triol [Vitamin D3 and derivatives [ST0302]] ([M+H]+) 462.09440 4.81000e+00 461.087123533119 1(1) 462.094192694061 0.448622487093503 C03928 C13H24N3O11PS 3-Phosphoglycerol-glutathione ([M+H]+) 471.41970 6.14000e+00 470.412423533119 1(6) 471.419657437781 0.0902851938382725 C08627 C32H54O2 Hopane-29-acetate ([M+H]+) 471.41970 6.14000e+00 470.412423533119 2(6) 471.419657437781 0.0902851938382725 HMDB03442 C32H54O2 CE(5:0) (see KEGG C02530); [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pentanoate [carboxylic acid ester] ([M+H]+) 471.41970 6.14000e+00 470.412423533119 3(6) 471.419657437781 0.0902851938382725 LMFA01030834 C32H54O2 32:5(17Z,20Z,23Z,26Z,29Z); 17Z,20Z,23Z,26Z,29Z-dotriacontapentaenoic acid [Unsaturated fatty acids [FA0103]] ([M+H]+) 471.41970 6.14000e+00 470.412423533119 4(6) 471.419657437781 0.0902851938382725 LMFA01030848 C32H54O2 32:5(14Z,17Z,20Z,23Z,26Z); 14Z,17Z,20Z,23Z,26Z-dotriacontapentaenoic acid [Unsaturated fatty acids [FA0103]] ([M+H]+) 471.41970 6.14000e+00 470.412423533119 5(6) 471.419657437781 0.0902851938382725 LMPR04000003 C32H54O2 Hopane-29-acetate (see KEGG C08627); Hopane-29-acetate [Hopanoids [PR04]] ([M+H]+) 471.41970 6.14000e+00 470.412423533119 6(6) 471.419657437781 0.0902851938382725 LMPR04000030 C32H54O2 Bishomohopanoic acid; 17beta(H),21beta(H)-bishomohopanoic acid [Hopanoids [PR04]] ([M+H]+) 548.29880 7.25000e+00 547.291523533119 1(1) 548.298295151921 0.920753572693849 LMGP03050022 C26H46NO9P PS(20:3(8Z,11Z,14Z)/0:0); 1-(8Z,11Z,14Z-eicosatrienoyl)-glycero-3-phosphoserine [Monoacylglycerophosphoserines [GP0305]] ([M+H]+) 561.36060 7.61000e+00 560.353323533119 1(1) 561.360638991401 -0.0694587417966094 C06940 C25H48N6O8 Deferoxamine ([M+H]+) 585.23420 7.04000e+00 584.226923533119 1(1) 585.234673689481 -0.809401571293786 C03516 C34H32MgN4O4 Magnesium protoporphyrin;Magnesium protoporphyrin IX;Mg-protoporphyrin IX ([M+H]+) 599.25050 6.65000e+00 598.243223533119 1(1) 599.250323753621 0.294111359009077 C04536 C35H34MgN4O4 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester ([M+H]+) 619.33180 6.83000e+00 618.324523533119 1(1) 619.331253438461 0.88250197885467 C15657 C35H46N4O4S BILA 2185BS ([M+H]+) 624.62900 5.64000e+00 623.621723533119 1(2) 624.628921928011 0.124989376153202 HMDB11765 C40H81NO3 Cer(d18:0/22:0) [primary alcohol] ([M+H]+) 624.62900 5.64000e+00 623.621723533119 2(2) 624.628921928011 0.124989376153202 LMSP02020010 C40H81NO3 Cer(d18:0/22:0); N-(docosanoyl)-sphinganine [N-acylsphinganines (dihydroceramides) [SP0202]] ([M+H]+) 652.35060 6.63000e+00 651.343323533119 1(1) 652.351191249731 -0.906337375904439 LMPK14000001 C25H43N14O7 Capreomycin (see KEGG C01790) [Non-ribosomal peptide/polyketide hybrids [PK14]] ([M+H]+) 657.23900 7.06000e+00 656.231723533119 1(1) 657.238911662641 0.134406751560103 LMPK12020169 C30H40O16 Triphyllin A [Flavans, Flavanols and Leucoanthocyanidins [PK1202]] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 1(14) 663.498301681301 -0.303966659362612 HMDB07295 C43H66O5 DG(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0); 1-(6Z,9Z,12Z-octadecatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 2(14) 663.498301681301 -0.303966659362612 HMDB07324 C43H66O5 DG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0); 1-(9Z,12Z,15Z-octadeatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 3(14) 663.498301681301 -0.303966659362612 HMDB07351 C43H66O5 DG(18:4(6Z,9Z,12Z,15Z)/22:5(4Z,7Z,10Z,13Z,16Z)/0:0); 1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 4(14) 663.498301681301 -0.303966659362612 HMDB07352 C43H66O5 DG(18:4(6Z,9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0); 1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 5(14) 663.498301681301 -0.303966659362612 HMDB07520 C43H66O5 DG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0); 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 6(14) 663.498301681301 -0.303966659362612 HMDB07549 C43H66O5 DG(20:4(8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0); 1-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 7(14) 663.498301681301 -0.303966659362612 HMDB07576 C43H66O5 DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)/0:0); 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 8(14) 663.498301681301 -0.303966659362612 HMDB07577 C43H66O5 DG(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(8Z,11Z,14Z,17Z)/0:0); 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 9(14) 663.498301681301 -0.303966659362612 HMDB07715 C43H66O5 DG(22:5(4Z,7Z,10Z,13Z,16Z)/18:4(6Z,9Z,12Z,15Z)/0:0); 1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 10(14) 663.498301681301 -0.303966659362612 HMDB07744 C43H66O5 DG(22:5(7Z,10Z,13Z,16Z,19Z)/18:4(6Z,9Z,12Z,15Z)/0:0); 1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 11(14) 663.498301681301 -0.303966659362612 HMDB07771 C43H66O5 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)/0:0); 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 12(14) 663.498301681301 -0.303966659362612 HMDB07772 C43H66O5 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/0:0); 1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerol [primary alcohol] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 13(14) 663.498301681301 -0.303966659362612 LMGL02010217 C43H66O5 DG(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)[iso2]; 1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol [Diacylglycerols [GL0201]] ([M+H]+) 663.49810 5.72000e+00 662.490823533119 14(14) 663.498301681301 -0.303966659362612 LMGL02010242 C43H66O5 DG(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]; 1-(9Z,12Z,15Z-octadecatrienoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol [Diacylglycerols [GL0201]] ([M+H]+) 673.51600 5.86000e+00 672.508723533119 1(4) 673.516667773911 -0.991474457926148 LMGP10020027 C38H73O7P PA(O-18:0/17:2(9Z,12Z)); 1-octadecyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phosphate [1-alkyl,2-acylglycerophosphates [GP1002]] ([M+H]+) 673.51600 5.86000e+00 672.508723533119 2(4) 673.516667773911 -0.991474457926148 LMGP10030017 C38H73O7P PA(P-16:0/19:1(9Z)); 1-(1Z-hexadecenyl)-2-(9Z-nonadecenoyl)-glycero-3-phosphate [1Z-alkenyl,2-acylglycerophosphates [GP1003]] ([M+H]+) 673.51600 5.86000e+00 672.508723533119 3(4) 673.516667773911 -0.991474457926148 LMGP10030037 C38H73O7P PA(P-18:0/17:1(9Z)); 1-(1Z-octadecenyl)-2-(9Z-heptadecenoyl)-glycero-3-phosphate [1Z-alkenyl,2-acylglycerophosphates [GP1003]] ([M+H]+) 673.51600 5.86000e+00 672.508723533119 4(4) 673.516667773911 -0.991474457926148 LMGP10030061 C38H73O7P PA(P-20:0/15:1(9Z)); 1-(1Z-eicosenyl)-2-(9Z-pentadecenoyl)-glycero-3-phosphate [1Z-alkenyl,2-acylglycerophosphates [GP1003]] ([M+H]+) 675.30120 5.05000e+00 674.293923533119 1(1) 675.301117996381 0.121432657032816 C08786 C35H46O13 Trichilin A ([M+H]+) 677.51200 5.46000e+00 676.504723533119 1(11) 677.511582393471 0.616382483133854 LMGP10010849 C37H73O8P PA(22:0/12:0); 1-docosanoyl-2-dodecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 2(11) 677.511582393471 0.616382483133854 LMGP10010853 C37H73O8P PA(21:0/13:0); 1-heneicosanoyl-2-tridecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 3(11) 677.511582393471 0.616382483133854 LMGP10010864 C37H73O8P PA(20:0/14:0); 1-eicosanoyl-2-tetradecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 4(11) 677.511582393471 0.616382483133854 LMGP10010869 C37H73O8P PA(19:0/15:0); 1-nonadecanoyl-2-pentadecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 5(11) 677.511582393471 0.616382483133854 LMGP10010888 C37H73O8P PA(18:0/16:0); 1-octadecanoyl-2-hexadecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 6(11) 677.511582393471 0.616382483133854 LMGP10010896 C37H73O8P PA(17:0/17:0); 1,2-diheptadecanoyl-sn-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 7(11) 677.511582393471 0.616382483133854 LMGP10010908 C37H73O8P PA(16:0/18:0); 1-hexadecanoyl-2-octadecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 8(11) 677.511582393471 0.616382483133854 LMGP10010914 C37H73O8P PA(15:0/19:0); 1-pentadecanoyl-2-nonadecanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 9(11) 677.511582393471 0.616382483133854 LMGP10010926 C37H73O8P PA(14:0/20:0); 1-tetradecanoyl-2-eicosanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 10(11) 677.511582393471 0.616382483133854 LMGP10010934 C37H73O8P PA(13:0/21:0); 1-tridecanoyl-2-heneicosanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 677.51200 5.46000e+00 676.504723533119 11(11) 677.511582393471 0.616382483133854 LMGP10010940 C37H73O8P PA(12:0/22:0); 1-dodecanoyl-2-docosanoyl-glycero-3-phosphate [Diacylglycerophosphates [GP1001]] ([M+H]+) 706.40060 6.15000e+00 705.393323533119 1(2) 706.400832037631 -0.328478813430241 LMSP01080023 C34H59NO14 Fumonisin B2 [Sphingoid base analogs [SP0108]] ([M+H]+) 706.40060 6.15000e+00 705.393323533119 2(2) 706.400832037631 -0.328478813430241 LMSP01080024 C34H59NO14 Fumonisin B3 [Sphingoid base analogs [SP0108]] ([M+H]+) 719.60660 5.90000e+00 718.599323533119 1(1) 719.606151484611 0.623278592690903 LMSP03010046 C40H83N2O6P SM(d18:0/17:0); N-(heptadecanoyl)-sphinganine-1-phosphocholine [Ceramide phosphocholines (sphingomyelins) [SP0301]] ([M+H]+) 725.48380 6.27000e+00 724.476523533119 1(1) 725.483439462801 0.496961060960837 C11609 C40H68O11 Nigericin ([M+H]+) 745.09100 6.42000e+00 744.083723533119 1(2) 745.090553849891 0.598786066456057 C00006 C21H29N7O17P3 NADP+;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide ([M+H]+) 745.09100 6.42000e+00 744.083723533119 2(2) 745.090553849891 0.598786066456057 HMDB00217 C21H29N7O17P3 NADP (see KEGG C00006); [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3S,4R,5R)-5-(5-carbamoylpyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid [cation] ([M+H]+) 745.53740 6.66000e+00 744.530123533119 1(1) 745.537797141311 -0.532691332374675 LMGP04030038 C41H77O9P PG(P-18:0/17:2(9Z,12Z)); 1-(1Z-octadecenyl)-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phospho-(1'-sn-glycerol) [1Z-alkenyl,2-acylglycerophosphoglycerols [GP0403]] ([M+H]+) 757.17600 5.21000e+00 756.168723533119 1(1) 757.176311406081 -0.411273047458086 LMPK12112146 C39H32O16 Quercetin 3-(3'',6''-di-p-coumarylglucoside) [Flavones and Flavonols [PK1211]] ([M+H]+) 771.50350 6.84000e+00 770.496223533119 1(2) 771.504174907381 -0.874794969726016 LMGL05010017 C45H70O10 MGDG(20:5(5Z,8Z,11Z,14Z,17Z)/16:3(7Z,10Z,13Z)); 1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-(7Z,10Z,13Z-hexadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol [Glycosyldiacylglycerols [GL0501]] ([M+H]+) 771.50350 6.84000e+00 770.496223533119 2(2) 771.504174907381 -0.874794969726016 LMGL05010018 C45H70O10 MGDG(16:3(7Z,10Z,13Z)/20:5(5Z,8Z,11Z,14Z,17Z)); 1-(7Z,10Z,13Z-hexadecatrienoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-O-beta-D-galactosyl-sn-glycerol [Glycosyldiacylglycerols [GL0501]] ([M+H]+) 786.66100 5.32000e+00 785.653723533119 1(1) 786.660926709101 0.0931670681113856 HMDB11694 C45H90N2O6P SM(d16:1/24:1(15Z)) [cation] ([M+H]+) 795.45200 6.81000e+00 794.444723533119 2(2) 795.452533257341 -0.670382802451913 C08984 C42H66O14 Spinasaponin A ([M+H]+) 802.69260 5.36000e+00 801.685323533119 1(1) 802.692226837381 0.464888575009511 HMDB11695 C46H94N2O6P SM(d17:1/24:0) [cation] ([M+H]+) 817.71640 5.43000e+00 816.709123533119 1(4) 817.715701933591 0.853677887556626 HMDB12094 C47H97N2O6P SM(d18:0/24:0) (see KEGG C00550); 2-[hydroxy-[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium [cation] ([M+H]+) 817.71640 5.43000e+00 816.709123533119 2(4) 817.715701933591 0.853677887556626 LMSP03010024 C47H97N2O6P SM(d18:0/24:0); N-(tetracosanoyl)-sphinganine-1-phosphocholine [Ceramide phosphocholines (sphingomyelins) [SP0301]] ([M+H]+) 833.66270 6.09000e+00 832.655423533119 1(1) 833.662997654431 -0.357044199112353 LMGP04030081 C47H93O9P PG(P-20:0/21:0); 1-(1Z-eicosenyl)-2-heneicosanoyl-glycero-3-phospho-(1'-sn-glycerol) [1Z-alkenyl,2-acylglycerophosphoglycerols [GP0403]] ([M+H]+) 835.65950 6.14000e+00 834.652223533119 1(1) 835.659887703141 -0.46394870275862 LMPR02010034 C57H86O4 3-decaprenyl-4,5-dihydroxybenzoic acid; 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-4,5-dihydroxybenzoic acid [Ubiquinones [PR0201]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 1(20) 901.821867647801 -0.185899054158375 LMGL03010299 C58H108O6 TG(17:0/18:2(9Z,12Z)/20:0)[iso6]; 1-heptadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-eicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 2(20) 901.821867647801 -0.185899054158375 LMGL03010300 C58H108O6 TG(17:1(9Z)/18:1(9Z)/20:0)[iso6]; 1-(9Z-heptadecenoyl)-2-(9Z-octadecenoyl)-3-eicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 3(20) 901.821867647801 -0.185899054158375 LMGL03010301 C58H108O6 TG(17:2(9Z,12Z)/18:0/20:0)[iso6]; 1-(9Z,12Z-heptadecadienoyl)-2-octadecanoyl-3-eicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 4(20) 901.821867647801 -0.185899054158375 LMGL03010304 C58H108O6 TG(17:0/18:1(9Z)/20:1(11Z))[iso6]; 1-heptadecanoyl-2-(9Z-octadecenoyl)-3-(11Z-eicosenoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 5(20) 901.821867647801 -0.185899054158375 LMGL03010305 C58H108O6 TG(17:1(9Z)/18:0/20:1(11Z))[iso6]; 1-(9Z-heptadecenoyl)-2-octadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 6(20) 901.821867647801 -0.185899054158375 LMGL03010309 C58H108O6 TG(17:0/18:0/20:2(11Z,14Z))[iso6]; 1-heptadecanoyl-2-octadecanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 7(20) 901.821867647801 -0.185899054158375 LMGL03010376 C58H108O6 TG(18:0/18:2(9Z,12Z)/19:0)[iso6]; 1-octadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-nonadecanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 8(20) 901.821867647801 -0.185899054158375 LMGL03010377 C58H108O6 TG(18:1(9Z)/18:1(9Z)/19:0)[iso3]; 1,2-di-(9Z-octadecenoyl)-3-nonadecanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 9(20) 901.821867647801 -0.185899054158375 LMGL03010384 C58H108O6 TG(16:1(9Z)/19:0/20:1(11Z))[iso6]; 1-(9Z-hexadecenoyl)-2-nonadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 10(20) 901.821867647801 -0.185899054158375 LMGL03010389 C58H108O6 TG(16:0/19:0/20:2(11Z,14Z))[iso6]; 1-hexadecanoyl-2-nonadecanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 11(20) 901.821867647801 -0.185899054158375 LMGL03010410 C58H108O6 TG(16:0/17:2(9Z,12Z)/22:0)[iso6]; 1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-docosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 12(20) 901.821867647801 -0.185899054158375 LMGL03010411 C58H108O6 TG(16:1(9Z)/17:1(9Z)/22:0)[iso6]; 1-(9Z-hexadecenoyl)-2-(9Z-heptadecenoyl)-3-docosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 13(20) 901.821867647801 -0.185899054158375 LMGL03010413 C58H108O6 TG(16:0/17:1(9Z)/22:1(13Z))[iso6]; 1-hexadecanoyl-2-(9Z-heptadecenoyl)-3-(13Z-docosenoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 14(20) 901.821867647801 -0.185899054158375 LMGL03010414 C58H108O6 TG(16:1(9Z)/17:0/22:1(13Z))[iso6]; 1-(9Z-hexadecenoyl)-2-heptadecanoyl-3-(13Z-docosenoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 15(20) 901.821867647801 -0.185899054158375 LMGL03010421 C58H108O6 TG(17:2(9Z,12Z)/19:0/19:0)[iso3]; 1-(9Z,12Z-heptadecadienoyl)-2,3-dinonadecanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 16(20) 901.821867647801 -0.185899054158375 LMGL03010457 C58H108O6 TG(17:0/17:2(9Z,12Z)/21:0)[iso6]; 1-heptadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-heneicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 17(20) 901.821867647801 -0.185899054158375 LMGL03010458 C58H108O6 TG(17:1(9Z)/17:1(9Z)/21:0)[iso3]; 1,2-di-(9Z-heptadecenoyl)-3-heneicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 18(20) 901.821867647801 -0.185899054158375 LMGL03010467 C58H108O6 TG(16:0/17:0/22:2(13Z,16Z))[iso6]; 1-hexadecanoyl-2-heptadecanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 19(20) 901.821867647801 -0.185899054158375 LMGL03010507 C58H108O6 TG(16:0/18:2(9Z,12Z)/21:0)[iso6]; 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-heneicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 901.82170 5.52000e+00 900.814423533119 20(20) 901.821867647801 -0.185899054158375 LMGL03010508 C58H108O6 TG(16:1(9Z)/18:1(9Z)/21:0)[iso6]; 1-(9Z-hexadecenoyl)-2-(9Z-octadecenoyl)-3-heneicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 1(7) 905.853167776081 0.366752371140691 LMGL03010232 C58H112O6 TG(17:0/18:0/20:0)[iso6]; 1-heptadecanoyl-2-octadecanoyl-3-eicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 2(7) 905.853167776081 0.366752371140691 LMGL03010296 C58H112O6 TG(18:0/18:0/19:0)[iso3]; 1,2-dioctadecanoyl-3-nonadecanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 3(7) 905.853167776081 0.366752371140691 LMGL03010297 C58H112O6 TG(16:0/19:0/20:0)[iso6]; 1-hexadecanoyl-2-nonadecanoyl-3-eicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 4(7) 905.853167776081 0.366752371140691 LMGL03010323 C58H112O6 TG(16:0/17:0/22:0)[iso6]; 1-hexadecanoyl-2-heptadecanoyl-3-docosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 5(7) 905.853167776081 0.366752371140691 LMGL03010331 C58H112O6 TG(17:0/19:0/19:0)[iso3]; 1-heptadecanoyl-2,3-dinonadecanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 6(7) 905.853167776081 0.366752371140691 LMGL03010364 C58H112O6 TG(17:0/17:0/21:0)[iso3]; 1,2-diheptadecanoyl-3-heneicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 905.85350 5.54000e+00 904.846223533119 7(7) 905.853167776081 0.366752371140691 LMGL03010407 C58H112O6 TG(16:0/18:0/21:0)[iso6]; 1-hexadecanoyl-2-octadecanoyl-3-heneicosanoyl-sn-glycerol [Triacylglycerols [GL0301]] ([M+H]+) 1127.39600 5.82000e+00 1126.38872353312 1(1) 1127.39611517486 -0.102160075037364 C15764 C53H62N10O14S2 UK 63598 ([M+H]+)