MassBank Record: UT000551



 Triacylglycerol 14:0-16:1-18:3; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000551
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:3; 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$NAME: Triacylglycerol 14:0-16:1-18:3 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H90O6 CH$EXACT_MASS: 798.67374 CH$SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCC CH$IUPAC: InChI=1S/C51H90O6/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/h22,24,27,29,35-36,38-39,48H,4-21,23,25-26,28,30-34,37,40-47H2,1-3H3/b24-22-,29-27-,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$CHROMATOGRAPHY: RETENTION_TIME 55.990166 min AC$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 545.410828 MS$FOCUSED_ION: PRECURSOR_M/Z 816.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00fs-0010091000-45ec5211054839eadbe1 PK$ANNOTATION: m/z num { type mass error(ppm) }* 285.4233 1 [{14:0}-OH]+ 285.24297 632.197876778416 521.4565 1 [{14:0-16:1}-OH]+ 521.45699 -0.939674813858424 545.4108 1 [{14:0-18:3}-OH]+ 545.45699 -84.681287153409 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 239.2134 0.5 250 263.2051 0.5 250 268.2147 0.5 250 285.4233 0.5 250 337.5197 0.5 250 519.4441 0.5 250 521.4565 2.0 999 545.4108 1.5 749 547.4258 1.0 500 550.4238 0.5 250 566.6962 0.5 250 573.4330 1.0 500 575.5119 2.0 999 579.1913 0.5 250 603.5046 1.0 500 617.5206 0.5 250 647.7785 0.5 250 //