MassBank Record: UT000552



 Triacylglycerol 15:0-18:1-18:1; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000552
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:1; 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$NAME: Triacylglycerol 15:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C54H100O6 CH$EXACT_MASS: 844.75199 CH$SMILES: C(=CCCCCCCCCCCCCC)CCC(OC(COC(CCCCCCCCCCCCCC)=O)COC(CCC=CCCCCCCCCCCCCC)=O)=O CH$IUPAC: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
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$CHROMATOGRAPHY: RETENTION_TIME 63.244167 min AC$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 563.476135 MS$FOCUSED_ION: PRECURSOR_M/Z 862.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03i9-0000091000-0b277c01c8faa63872f9 PK$ANNOTATION: m/z num { type mass error(ppm) }* 339.2581 1 [{18:1}-OH]+ 339.28992 -93.7841006298742 563.4935 1 [{15:0-18:1}-OH]+ 563.50394 -18.5269334583591 603.4914 1 [{18:1-18:1}-OH]+ 603.53524 -72.6386747525225 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 225.2226 0.5 38 239.1430 1.0 77 240.2247 0.5 38 251.2356 0.5 38 265.2765 0.5 38 280.3713 0.5 38 297.2484 0.5 38 325.2489 0.5 38 328.2687 0.5 38 339.2581 1.0 77 340.1512 0.5 38 515.4737 0.5 38 535.4039 0.5 38 549.4759 1.0 77 550.3987 0.5 38 561.4381 1.0 77 561.9393 0.5 38 562.7773 0.5 38 563.4935 11.0 845 564.4849 4.5 346 566.1611 0.5 38 566.4796 0.5 38 566.9767 0.5 38 567.4484 0.5 38 567.9332 0.5 38 572.7025 0.5 38 575.4509 2.0 154 576.6299 1.0 77 577.5005 9.5 730 578.5279 4.0 307 579.4619 1.0 77 581.1902 0.5 38 583.4965 1.0 77 588.5059 1.0 77 589.5084 13.0 999 590.5060 3.5 269 591.4775 3.0 231 592.4936 1.0 77 593.5040 0.5 38 603.4914 4.0 307 604.0374 0.5 38 604.4849 1.5 115 605.5121 0.5 38 610.6083 0.5 38 614.9024 0.5 38 617.5206 0.5 38 688.4752 0.5 38 724.8514 0.5 38 845.7539 0.5 38 990.3306 0.5 38 //