MassBank Record: UT000504



 Triacylglycerol 12:0-18:2-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000504
RECORD_TITLE: Triacylglycerol 12:0-18:2-18:2; 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$NAME: Triacylglycerol 12:0-18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H90O6 CH$EXACT_MASS: 798.67374 CH$SMILES: O=C(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC)CCC=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C51H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h27-30,35-36,38-39,48H,4-26,31-34,37,40-47H2,1-3H3/b29-27-,30-28-,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$CHROMATOGRAPHY: RETENTION_TIME 55.434502 min AC$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 547.425781 MS$FOCUSED_ION: PRECURSOR_M/Z 816.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00dj-0000091000-0a58be72123e12dacf26 PK$ANNOTATION: m/z num { type mass error(ppm) }* 519.4289 1 [{12:0-18:2}-OH]+ 519.44134 -23.9488062308818 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 265.2416 0.5 71 311.2564 0.5 71 339.2433 0.5 71 345.1563 0.5 71 448.0479 0.5 71 451.3292 0.5 71 518.9683 0.5 71 519.4289 2.0 285 519.8347 0.5 71 521.4091 4.0 571 522.4014 0.5 71 523.0624 1.0 143 532.1507 0.5 71 545.4025 1.5 214 547.4267 7.0 999 548.4536 0.5 71 549.5701 0.5 71 552.4858 0.5 71 555.4977 0.5 71 556.5709 0.5 71 571.0508 0.5 71 571.4219 0.5 71 573.4379 4.0 571 574.3566 0.5 71 575.4092 1.5 214 601.5070 2.0 285 603.4388 1.0 143 801.5650 0.5 71 802.0956 0.5 71 //