MassBank Record: UT000537



 Triacylglycerol 15:0-16:0-18:1; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000537
RECORD_TITLE: Triacylglycerol 15:0-16:0-18:1; 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$NAME: Triacylglycerol 15:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C52H98O6 CH$EXACT_MASS: 818.73634 CH$SMILES: C(CCCCC(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)CCCCCCCCC CH$IUPAC: InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-25-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h36,39,49H,4-35,37-38,40-48H2,1-3H3/b39-36-
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$CHROMATOGRAPHY: RETENTION_TIME 63.485168 min AC$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 563.450684 MS$FOCUSED_ION: PRECURSOR_M/Z 836.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0ik9-0000090000-e7d4320e4c9090b47bc2 PK$ANNOTATION: m/z num { type mass error(ppm) }* 339.2729 1 [{18:1}-OH]+ 339.28992 -50.1635887090376 537.4624 1 [{15:0-16:0}-OH]+ 537.48829 -48.1684912614635 563.4634 1 [{15:0-18:1}-OH]+ 563.50394 -71.9427090429297 577.4788 1 [{16:0-18:1}-OH]+ 577.51959 -70.6296387279528 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 245.0367 0.5 125 339.2729 0.5 125 471.1288 0.5 125 535.2306 0.5 125 537.4624 1.0 250 538.4476 1.5 375 549.4383 1.0 250 551.4041 2.0 500 552.5027 1.5 375 561.8886 0.5 125 563.4634 4.0 999 564.4297 1.5 375 565.4033 1.0 250 565.7661 0.5 125 566.4669 0.5 125 567.5250 0.5 125 568.6735 0.5 125 577.4788 1.5 375 578.4699 0.5 125 579.4941 1.0 250 580.3516 0.5 125 583.0374 0.5 125 652.4473 0.5 125 837.6299 0.5 125 //