MassBank Record: UT000525



 Triacylglycerol 10:0-16:0-18:1; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000525
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:1; 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$NAME: Triacylglycerol 10:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C47H88O6 CH$EXACT_MASS: 748.65809 CH$SMILES: C(CCC=CCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC)=O)CCCCCCCCCC CH$IUPAC: InChI=1S/C47H88O6/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/h31,34,44H,4-30,32-33,35-43H2,1-3H3/b34-31-
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$CHROMATOGRAPHY: RETENTION_TIME 55.230000 min AC$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 493.396790 MS$FOCUSED_ION: PRECURSOR_M/Z 766.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0007-0001930100-34173b05c248ba75612b PK$ANNOTATION: m/z num { type mass error(ppm) }* 493.3968 1 [{10:0-18:1}-OH]+ 493.42569 -58.5498497250718 577.5432 1 [{16:0-18:1}-OH]+ 577.51959 40.881730089818 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 342.3370 0.5 333 468.4017 1.0 666 493.3968 1.0 666 494.3963 1.0 666 495.5319 1.5 999 522.4258 0.5 333 577.5432 0.5 333 579.4877 0.5 333 700.6240 0.5 333 //