MassBank Record: UT000555



 Triacylglycerol 12:0-12:0-18:2; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000555
RECORD_TITLE: Triacylglycerol 12:0-12:0-18:2; 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$NAME: Triacylglycerol 12:0-12:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C45H82O6 CH$EXACT_MASS: 718.61114 CH$SMILES: C(=O)(OCC(COC(CCC=CCC=CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C45H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h23-24,29,32,42H,4-22,25-28,30-31,33-41H2,1-3H3/b24-23-,32-29-
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$CHROMATOGRAPHY: RETENTION_TIME 49.157665 min AC$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 439.330139 MS$FOCUSED_ION: PRECURSOR_M/Z 736.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-014r-0010891000-818c7cda2448559b8c6d PK$ANNOTATION: m/z num { type mass error(ppm) }* 257.1941 1 [{12:0}-OH]+ 257.21167 -68.3094977768105 337.2443 1 [{18:2}-OH]+ 337.27427 -88.859431820849 439.3298 1 [{12:0-12:0}-OH]+ 439.37874 -111.384542638581 519.4071 1 [{12:0-18:2}-OH]+ 519.44134 -65.9169714908604 PK$NUM_PEAK: 79 PK$PEAK: m/z int. rel.int. 209.7961 0.5 19 211.1787 1.0 38 237.2012 1.0 38 238.1959 0.5 19 240.2164 0.5 19 240.6315 0.5 19 246.2367 1.0 38 247.2291 1.0 38 257.1941 0.5 19 263.2051 1.5 57 265.2373 1.0 38 266.2278 1.0 38 267.1985 0.5 19 314.2676 0.5 19 319.2322 1.0 38 320.4963 0.5 19 337.2443 0.5 19 339.3419 0.5 19 340.2499 0.5 19 364.2945 0.5 19 391.3175 0.5 19 394.1080 0.5 19 409.2594 0.5 19 436.2941 0.5 19 437.3326 7.5 283 438.3207 2.0 75 439.3298 16.0 603 440.3370 3.0 113 441.3019 1.0 38 442.2416 0.5 19 443.2668 0.5 19 444.7334 0.5 19 447.0285 0.5 19 447.5834 0.5 19 462.0156 0.5 19 463.3170 4.5 170 464.3779 1.0 38 465.3475 2.5 94 465.7634 0.5 19 466.7693 0.5 19 483.4221 1.0 38 489.7050 0.5 19 491.3796 7.0 264 492.3983 1.0 38 493.4206 0.5 19 494.4796 0.5 19 495.4326 0.5 19 515.3886 0.5 19 517.0552 0.5 19 517.3961 0.5 19 518.7914 1.0 38 519.4071 26.5 999 520.3841 3.0 113 521.4351 2.0 75 521.9120 0.5 19 525.0357 0.5 19 527.5414 0.5 19 529.3508 0.5 19 539.6741 0.5 19 543.7117 0.5 19 547.4133 2.5 94 548.3752 4.0 151 548.9928 0.5 19 549.4446 1.0 38 551.4293 0.5 19 553.1531 0.5 19 575.4509 6.0 226 576.4596 4.0 151 577.3309 1.0 38 587.9474 0.5 19 601.5267 0.5 19 603.4681 5.5 207 604.4454 1.5 57 605.5121 0.5 19 606.7512 0.5 19 607.8726 0.5 19 617.4541 0.5 19 721.4678 0.5 19 824.7716 0.5 19 //