MassBank Record: UT000560



 Triacylglycerol 14:0-16:1-18:1; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000560
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:1; 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$NAME: Triacylglycerol 14:0-16:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H94O6 CH$EXACT_MASS: 802.70504 CH$SMILES: C(C=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCC CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h35-36,38-39,48H,4-34,37,40-47H2,1-3H3/b38-35-,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$CHROMATOGRAPHY: RETENTION_TIME 61.755501 min AC$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 549.444580 MS$FOCUSED_ION: PRECURSOR_M/Z 820.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0002-0000090000-a8952d9007498f1c4454 PK$ANNOTATION: m/z num { type mass error(ppm) }* 285.2244 1 [{14:0}-OH]+ 285.24297 -65.1023932334286 339.2827 1 [{18:1}-OH]+ 339.28992 -21.2797362209228 549.4465 1 [{14:0-18:1}-OH]+ 549.48829 -76.0525761158473 575.4092 1 [{16:1-18:1}-OH]+ 575.50394 -164.620940735676 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 211.2098 1.0 22 236.7356 0.5 11 237.1765 1.0 22 239.1996 1.5 33 248.2319 0.5 11 285.2244 0.5 11 313.2148 1.0 22 339.2827 0.5 11 388.1781 0.5 11 409.2811 0.5 11 518.5293 0.5 11 523.4159 7.5 167 524.4470 0.5 11 525.4406 0.5 11 535.7881 0.5 11 545.4108 0.5 11 546.2864 0.5 11 548.3062 2.0 44 549.4465 45.0 999 550.4364 1.5 33 551.4534 12.0 266 552.2405 2.0 44 553.4427 0.5 11 554.6021 0.5 11 555.3968 0.5 11 556.0531 0.5 11 557.7968 0.5 11 565.5880 0.5 11 567.4867 0.5 11 575.4092 0.5 11 576.2186 1.0 22 577.4835 11.0 244 578.5945 1.5 33 579.7068 0.5 11 580.8676 0.5 11 589.8964 0.5 11 590.4688 0.5 11 594.5480 0.5 11 601.4741 1.5 33 602.4331 1.0 22 605.4594 0.5 11 605.7756 0.5 11 630.2517 0.5 11 636.8282 0.5 11 677.3798 0.5 11 //