MassBank Record: UT000506



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

ACCESSION: UT000506
RECORD_TITLE: Triacylglycerol 18:0-18:1-18:1; 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$NAME: Triacylglycerol 18:0-18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C57H106O6 CH$EXACT_MASS: 886.79894 CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,45-42-
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$CHROMATOGRAPHY: RETENTION_TIME 67.428169 min AC$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 605.525208 MS$FOCUSED_ION: PRECURSOR_M/Z 904.8 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0a59-0000029000-bff1f006325a3079f880 PK$ANNOTATION: m/z num { type mass error(ppm) }* 603.5082 1 [{18:1-18:1}-OH]+ 603.53524 -44.802686252515 603.6165 1 [{18:1-18:1}-OH]+ 603.53524 134.640025327981 605.5251 1 [{18:0-18:1}-OH]+ 605.55089 -42.5893189588559 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 209.1375 0.5 10 240.2413 0.5 10 247.2291 0.5 10 265.2285 2.0 42 266.3065 0.5 10 267.2553 1.0 21 282.2481 0.5 10 293.2587 1.5 31 295.0647 0.5 10 303.2697 0.5 10 313.2812 1.0 21 314.5999 0.5 10 315.2745 0.5 10 340.2598 0.5 10 345.6937 0.5 10 464.1241 0.5 10 501.1574 0.5 10 550.4742 0.5 10 555.1192 0.5 10 574.5875 0.5 10 575.4734 1.0 21 576.1351 1.0 21 577.5036 28.0 583 578.5193 6.0 125 579.5199 2.0 42 580.6095 0.5 10 581.0611 0.5 10 582.3008 0.5 10 588.2980 0.5 10 591.3799 0.5 10 595.6713 0.5 10 597.9864 0.5 10 599.8667 1.0 21 601.1328 0.5 10 601.6645 1.0 21 602.2885 0.5 10 603.0903 0.5 10 603.5082 22.0 458 603.6165 2.5 52 604.5342 8.0 167 605.5251 48.0 999 606.5367 15.0 312 607.5279 4.0 83 608.4645 5.5 114 609.0613 0.5 10 609.5811 1.5 31 612.3161 0.5 10 614.5970 0.5 10 616.3238 0.5 10 616.9620 0.5 10 619.5846 0.5 10 623.4688 0.5 10 624.3917 0.5 10 625.3419 0.5 10 626.2928 0.5 10 629.7008 0.5 10 631.5402 31.5 656 632.5827 8.0 167 633.5492 6.0 125 634.0682 1.0 21 634.5738 1.5 31 635.0392 1.0 21 637.0444 0.5 10 640.1428 0.5 10 643.1332 1.0 21 645.0016 0.5 10 647.0428 0.5 10 651.0803 0.5 10 652.7618 0.5 10 653.2476 1.0 21 689.5854 0.5 10 887.8549 0.5 10 888.8442 1.0 21 906.8929 0.5 10 939.3942 0.5 10 //