MassBank Record: UT000513



 Triacylglycerol 13:0-16:0-18:0; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000513
RECORD_TITLE: Triacylglycerol 13:0-16:0-18:0; LC-ESI-QTOF; MS; mouse WAT
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$NAME: Triacylglycerol 13:0-16:0-18:0 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C50H96O6 CH$EXACT_MASS: 792.72069 CH$SMILES: C(C)CCCCCCCCCCC(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C50H96O6/c1-4-7-10-13-16-19-22-24-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3
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$SAMPLE: WAT
AC$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$CHROMATOGRAPHY: RETENTION_TIME 63.687668 min AC$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 537.450012 MS$FOCUSED_ION: PRECURSOR_M/Z 810.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-000i-0000090000-c79334475c4ead16edb3 PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2812 1 [{16:0}-OH]+ 313.27427 22.1211911211578 509.4378 1 [{13:0-16:0}-OH]+ 509.45699 -37.6675565881182 537.4600 1 [{13:0-18:0}-OH]+ 537.48829 -52.6337048198203 537.7604 1 [{13:0-18:0}-OH]+ 537.48829 506.262192242361 579.3201 1 [{16:0-18:0}-OH]+ 579.53524 -371.22850372312 PK$NUM_PEAK: 92 PK$PEAK: m/z int. rel.int. 211.2021 0.5 4 221.2045 1.5 11 225.2186 3.0 23 226.1986 1.5 11 227.2197 0.5 4 239.2300 2.0 15 239.8597 0.5 4 240.2413 1.0 8 240.9638 0.5 4 245.2882 0.5 4 267.2773 0.5 4 285.2153 0.5 4 286.2561 0.5 4 299.2365 0.5 4 300.2469 1.0 8 313.2812 1.5 11 314.2676 0.5 4 314.6474 0.5 4 317.8180 0.5 4 328.2783 0.5 4 495.3730 0.5 4 496.4520 1.0 8 497.3770 0.5 4 499.6005 0.5 4 509.4378 2.0 15 510.4715 1.0 8 511.5427 0.5 4 512.3179 0.5 4 521.5940 0.5 4 523.4326 11.0 83 524.4675 3.0 23 525.4652 1.0 8 533.4484 1.0 8 534.9890 1.0 8 535.9145 2.5 19 537.4600 132.0 999 537.7604 1.5 11 538.4624 59.5 450 538.9903 1.5 11 539.4761 7.0 53 540.9684 0.5 4 541.6138 2.5 19 543.0346 2.0 15 544.0363 0.5 4 544.6858 1.0 8 545.2733 1.0 8 545.5859 0.5 4 546.5743 0.5 4 549.4551 6.0 45 551.4712 42.0 318 552.4915 31.0 235 553.4793 5.0 38 554.8846 2.5 19 555.3968 0.5 4 555.8890 0.5 4 556.4193 0.5 4 557.2531 1.5 11 557.8347 0.5 4 558.9312 1.5 11 559.4671 0.5 4 559.8598 0.5 4 560.2653 1.0 8 561.2289 1.0 8 562.2228 1.5 11 563.1584 0.5 4 564.0482 0.5 4 564.4807 0.5 4 565.4892 14.0 106 565.9445 0.5 4 566.5114 2.0 15 567.5037 1.5 11 568.2905 1.0 8 568.9289 1.0 8 569.9702 1.0 8 572.2668 0.5 4 573.1766 0.5 4 574.7801 0.5 4 579.3201 1.5 11 581.9778 0.5 4 586.7797 0.5 4 587.8437 0.5 4 588.4279 0.5 4 590.3647 0.5 4 593.4780 0.5 4 594.5219 0.5 4 596.4425 0.5 4 601.4741 0.5 4 607.9254 0.5 4 616.3105 0.5 4 645.4368 0.5 4 773.4095 0.5 4 1034.8459 0.5 4 //