MassBank Record: UT000542



 Triacylglycerol 10:0-16:0-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000542
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:2; 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$NAME: Triacylglycerol 10:0-16:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C47H86O6 CH$EXACT_MASS: 746.64244 CH$SMILES: C(C(COC(=O)CCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C47H86O6/c1-4-7-10-13-16-18-20-22-23-25-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-15-12-9-6-3)53-47(50)41-38-35-32-29-27-24-21-19-17-14-11-8-5-2/h25-26,31,34,44H,4-24,27-30,32-33,35-43H2,1-3H3/b26-25-,34-31-
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$CHROMATOGRAPHY: RETENTION_TIME 52.258835 min AC$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 519.468567 MS$FOCUSED_ION: PRECURSOR_M/Z 764.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-016r-0000962000-39ed00ceefa636af358c PK$ANNOTATION: m/z num { type mass error(ppm) }* 467.3883 1 [{10:0-16:0}-OH]+ 467.41004 -46.5116239265328 491.3830 1 [{10:0-18:2}-OH]+ 491.41004 -55.0253307807865 575.5248 1 [{16:0-18:2}-OH]+ 575.50394 36.246493812161 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 438.2871 0.5 500 467.3883 1.0 999 468.3264 1.0 999 475.5436 0.5 500 491.3830 1.0 999 501.0376 0.5 500 519.4686 1.0 999 575.5248 1.0 999 576.5271 0.5 500 605.5252 0.5 500 623.4822 0.5 500 //