MassBank Record: UT000500



 Triacylglycerol 15:0-18:1-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000500
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:2; LC-ESI-QTOF; MS; mouse liver
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.05.06)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: J Chromatogr B Analyt Technol Biomed Life Sci. 2009 Sep 1;877(25):2639-47. [PMID: 19481987]

CH$NAME: Triacylglycerol 15:0-18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C54H98O6 CH$EXACT_MASS: 842.73634 CH$SMILES: C(CC=CCCC(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCC)=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h29,32,38-39,41-42,51H,4-28,30-31,33-37,40,43-50H2,1-3H3/b32-29-,41-38-,42-39-
SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus SP$LINK: NCBI-TAXONOMY 10090 SP$SAMPLE: liver
AC$INSTRUMENT: ACQUITY UPLC System, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.5 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 column, Waters AC$CHROMATOGRAPHY: COLUMN_PRESSURE < 5000 psi AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 7.5 min, 70/30 at 40 min, 60/40 at 41 min, 40/60 at 65 min, 40/60 at 90 min AC$CHROMATOGRAPHY: FLOW_RATE 50 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 60.348835 min AC$CHROMATOGRAPHY: SOLVENT A acetonitrile/methanol/water 19/19/2 (0.1% formic acid + 0.028% ammonia) AC$CHROMATOGRAPHY: SOLVENT B isopropanol (0.1% formic acid + 0.028% ammonia)
MS$FOCUSED_ION: BASE_PEAK 563.488831 MS$FOCUSED_ION: PRECURSOR_M/Z 860.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03di-0000091000-7b40405686215a74d844 PK$ANNOTATION: m/z num { type mass error(ppm) }* 337.2345 1 [{18:2}-OH]+ 337.27427 -117.915902686487 561.4618 1 [{15:0-18:2}-OH]+ 561.48829 -47.1781878121929 563.4925 1 [{15:0-18:1}-OH]+ 563.50394 -20.3015439430525 601.4794 1 [{18:1-18:2}-OH]+ 601.51959 -66.8141165609231 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 240.1584 0.5 36 245.2211 1.0 71 250.2098 0.5 36 251.2441 0.5 36 263.2224 2.0 143 277.0016 0.5 36 280.2368 0.5 36 313.2480 1.0 71 314.2486 0.5 36 321.3116 0.5 36 326.2733 0.5 36 337.2345 0.5 36 527.4553 0.5 36 543.6243 0.5 36 547.4321 1.0 71 549.3817 0.5 36 558.0497 0.5 36 559.4038 0.5 36 560.2399 0.5 36 561.4618 5.5 392 562.4599 2.0 143 563.4925 14.0 999 564.4807 7.0 500 564.8751 0.5 36 565.5072 1.5 107 566.0974 0.5 36 566.5305 0.5 36 571.0635 0.5 36 573.5142 1.5 107 574.5233 0.5 36 574.9470 0.5 36 575.4991 7.5 535 576.4885 1.5 107 577.1057 0.5 36 577.5174 2.0 143 577.8521 0.5 36 578.4441 0.5 36 581.9649 0.5 36 582.2750 0.5 36 585.6000 0.5 36 587.4672 8.5 607 588.4832 4.0 285 589.4544 1.0 71 589.8705 0.5 36 590.5599 1.0 71 598.1697 0.5 36 601.4794 5.0 357 601.9338 0.5 36 602.4988 2.0 143 603.3533 1.5 107 622.5067 0.5 36 629.4456 0.5 36 633.4548 0.5 36 634.5604 0.5 36 636.2338 0.5 36 688.9108 0.5 36 718.6088 0.5 36 843.6998 1.0 71 861.8521 0.5 36 888.6368 0.5 36 947.9963 0.5 36 //