MassBank Record: UT000512



 Triacylglycerol 17:0-18:1-18:1; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000512
RECORD_TITLE: Triacylglycerol 17:0-18:1-18:1; 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$NAME: Triacylglycerol 17:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C56H104O6 CH$EXACT_MASS: 872.78329 CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40-41,43-44,53H,4-39,42,45-52H2,1-3H3/b43-40-,44-41-
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$CHROMATOGRAPHY: RETENTION_TIME 65.985664 min AC$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 591.510071 MS$FOCUSED_ION: PRECURSOR_M/Z 890.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0006-0000097000-3aef1c67db78f3b19385 PK$ANNOTATION: m/z num { type mass error(ppm) }* 591.5022 1 [{17:0-18:1}-OH]+ 591.53524 -55.8546604933092 603.5190 1 [{18:1-18:1}-OH]+ 603.53524 -26.9081222167555 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 250.8793 0.5 100 307.2078 0.5 100 313.2433 0.5 100 314.3340 0.5 100 555.5861 0.5 100 577.4968 2.5 500 578.5022 1.0 200 579.3073 1.0 200 583.1021 0.5 100 588.7916 1.0 200 589.5195 0.5 100 591.5022 5.0 999 591.9529 0.5 100 592.5088 4.5 899 593.4910 0.5 100 595.6320 0.5 100 600.7784 0.5 100 601.8616 1.0 200 603.5190 2.5 500 604.4717 1.0 200 605.5121 1.0 200 617.5126 2.5 500 618.5189 1.0 200 619.5246 1.0 200 620.0911 0.5 100 621.4651 0.5 100 622.0125 0.5 100 622.7137 1.0 200 631.5563 0.5 100 633.5222 0.5 100 636.9633 0.5 100 765.4343 0.5 100 853.7293 0.5 100 892.7755 0.5 100 //