MassBank Record: UT000554



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

ACCESSION: UT000554
RECORD_TITLE: Triacylglycerol 17:1-18:1-18:1; 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$NAME: Triacylglycerol 17:1-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C56H102O6 CH$EXACT_MASS: 870.76764 CH$SMILES: C(CC)CCCCCCCCCC=CCCC(OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O CH$IUPAC: InChI=1S/C56H102O6/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/h39-44,53H,4-38,45-52H2,1-3H3/b42-39-,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$CHROMATOGRAPHY: RETENTION_TIME 65.975166 min AC$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 591.497009 MS$FOCUSED_ION: PRECURSOR_M/Z 888.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00kf-0000096000-1bb245a5b552139135ee PK$ANNOTATION: m/z num { type mass error(ppm) }* 589.5194 1 [{17:1-18:1}-OH]+ 589.51959 -0.322296329414674 603.4881 1 [{18:1-18:1}-OH]+ 603.53524 -78.1064582078307 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 432.1326 0.5 100 563.3873 0.5 100 564.4807 0.5 100 576.6557 0.5 100 577.5045 2.0 400 577.9807 0.5 100 586.7667 0.5 100 589.5194 1.5 300 590.0785 0.5 100 591.4970 5.0 999 592.5978 1.0 200 596.2725 0.5 100 596.9918 1.0 200 603.4881 2.0 400 604.2216 0.5 100 604.5375 0.5 100 605.5252 0.5 100 615.6195 0.5 100 617.5358 3.5 699 618.5522 1.0 200 619.9578 0.5 100 621.1716 0.5 100 625.5562 0.5 100 688.5876 0.5 100 718.2070 0.5 100 799.1414 0.5 100 874.6627 0.5 100 890.6649 0.5 100 896.8275 0.5 100 //