MassBank Record: UT000561



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

ACCESSION: UT000561
RECORD_TITLE: Triacylglycerol 16:0-16:0-16:0; 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$NAME: Triacylglycerol 16:0-16:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H98O6 CH$EXACT_MASS: 806.73634 CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
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$CHROMATOGRAPHY: RETENTION_TIME 61.868832 min AC$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 550.436401 MS$FOCUSED_ION: PRECURSOR_M/Z 824.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0udi-0000090000-ba2f475d5deb56cbcb0f PK$ANNOTATION: m/z num { type mass error(ppm) }* 551.4472 1 [{16:0-16:0}-OH]+ 551.50394 -102.882311230615 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 237.2384 0.5 28 239.0768 1.0 56 240.2330 0.5 28 339.2532 0.5 28 489.4444 0.5 28 523.4299 1.5 83 524.4321 4.5 250 525.0235 0.5 28 525.3916 0.5 28 526.4230 1.0 56 528.4642 0.5 28 547.5136 0.5 28 548.1276 0.5 28 548.5602 1.0 56 549.4738 6.0 333 550.4570 18.0 999 550.8762 0.5 28 551.4472 7.0 389 552.4733 6.5 361 553.4805 1.0 56 554.4592 1.5 83 557.1267 0.5 28 560.6329 0.5 28 575.4220 1.5 83 576.5078 1.0 56 577.4531 1.5 83 577.9163 1.0 56 578.4746 5.5 305 579.4419 4.5 250 580.1967 0.5 28 580.7902 0.5 28 584.5122 0.5 28 601.4742 1.5 83 603.4849 1.0 56 606.4610 0.5 28 614.9688 0.5 28 //