MassBank Record: UT000518



 Triacylglycerol 14:0-16:1-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000518
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:2; 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$NAME: Triacylglycerol 14:0-16:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H92O6 CH$EXACT_MASS: 800.68939 CH$SMILES: C(CC(=O)OCC(COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCCCCCCCCCCC)C=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,29,35-36,38-39,48H,4-26,28,30-34,37,40-47H2,1-3H3/b29-27-,38-35-,39-36-
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$CHROMATOGRAPHY: RETENTION_TIME 58.687332 min AC$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 549.469604 MS$FOCUSED_ION: PRECURSOR_M/Z 818.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0002-0000090000-6f7906d26a7213f2b89e PK$ANNOTATION: m/z num { type mass error(ppm) }* 311.2281 1 [{16:1}-OH]+ 311.25862 -98.0535093293933 521.3984 1 [{14:0-16:1}-OH]+ 521.45699 -112.358259882528 547.4331 1 [{14:0-18:2}-OH]+ 547.47264 -72.2227872428258 573.4844 1 [{16:1-18:2}-OH]+ 573.48829 -6.7830504437253 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 211.1943 1.0 53 219.1773 1.0 53 237.2054 1.0 53 239.2093 1.0 53 239.5945 0.5 26 263.2224 1.0 53 265.2503 0.5 26 277.1798 0.5 26 295.2762 0.5 26 311.2281 0.5 26 313.2717 0.5 26 383.1416 0.5 26 518.4197 0.5 26 519.3831 1.0 53 520.7873 0.5 26 521.3984 2.5 131 522.5727 0.5 26 523.4433 10.0 526 524.3734 1.0 53 525.2321 1.0 53 526.0668 0.5 26 541.4668 0.5 26 545.4483 0.5 26 545.7985 0.5 26 546.8686 1.0 53 547.4331 19.0 999 547.9270 0.5 26 548.4410 1.5 79 549.4514 15.5 815 550.4490 2.0 105 551.1526 0.5 26 552.4901 1.5 79 553.7828 0.5 26 554.7030 0.5 26 556.4319 0.5 26 569.2482 0.5 26 573.4844 0.5 26 575.4862 4.5 237 576.4500 0.5 26 576.9900 1.0 53 577.4788 1.0 53 582.0425 0.5 26 583.5547 0.5 26 601.5398 1.0 53 603.5112 0.5 26 634.1154 0.5 26 696.5202 0.5 26 785.6375 0.5 26 960.2346 0.5 26 //