MassBank Record: UT000531



 Triacylglycerol 17:1-18:2-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000531
RECORD_TITLE: Triacylglycerol 17:1-18:2-18:2; 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$NAME: Triacylglycerol 17:1-18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C56H98O6 CH$EXACT_MASS: 866.73634 CH$SMILES: C(OC(=O)CCC=CCC=CCCCCCCCCCC)(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C56H98O6/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/h31-32,34-35,39-44,53H,4-30,33,36-38,45-52H2,1-3H3/b34-31-,35-32-,42-39-,43-40-,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$CHROMATOGRAPHY: RETENTION_TIME 60.306667 min AC$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 589.467407 MS$FOCUSED_ION: PRECURSOR_M/Z 884.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-000i-0000094010-b898920df242b43b0b70 PK$ANNOTATION: m/z num { type mass error(ppm) }* 587.4962 1 [{17:1-18:2}-OH]+ 587.50394 -13.1743797324982 599.5323 1 [{18:2-18:2}-OH]+ 599.50394 47.3057775066843 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 251.2356 0.5 59 263.2137 0.5 59 265.2590 0.5 59 319.2610 0.5 59 351.2709 0.5 59 491.7689 0.5 59 517.1890 0.5 59 529.4493 0.5 59 551.5298 0.5 59 565.4479 0.5 59 573.4587 1.0 118 573.9203 0.5 59 575.4477 0.5 59 587.4962 8.5 999 588.5708 0.5 59 589.4945 6.0 705 590.4688 0.5 59 591.2887 0.5 59 599.5323 1.0 118 600.5816 0.5 59 601.5354 3.0 353 602.4922 2.0 235 603.3139 0.5 59 604.0243 1.0 118 605.8678 0.5 59 607.6878 0.5 59 608.1896 0.5 59 614.0397 0.5 59 615.5354 1.5 176 851.6421 1.0 118 869.6898 1.0 118 874.5203 0.5 59 886.7225 0.5 59 //