MassBank Record: UT000559



 Triacylglycerol 18:1-18:2-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000559
RECORD_TITLE: Triacylglycerol 18:1-18:2-18:2; 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$NAME: Triacylglycerol 18:1-18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C57H100O6 CH$EXACT_MASS: 880.75199 CH$SMILES: C(CC=CCC=CCCCCCCCCCC)C(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCC=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C57H100O6/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/h31,33-34,36,40-45,54H,4-30,32,35,37-39,46-53H2,1-3H3/b34-31-,36-33-,43-40-,44-41-,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$CHROMATOGRAPHY: RETENTION_TIME 60.805500 min AC$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 577.504517 MS$FOCUSED_ION: PRECURSOR_M/Z 898.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0031093000-28e75f9e24e18b97c6dd PK$ANNOTATION: m/z num { type mass error(ppm) }* 337.2542 1 [{18:2}-OH]+ 337.27427 -59.5064663544468 339.2618 1 [{18:1}-OH]+ 339.28992 -82.8789726497069 599.4680 1 [{18:2-18:2}-OH]+ 599.50394 -59.9495643014161 601.4741 1 [{18:1-18:2}-OH]+ 601.51959 -75.6251346693006 898.7847 1 [M+NH4]+ 898.78637 -1.85806110966065 PK$NUM_PEAK: 119 PK$PEAK: m/z int. rel.int. 202.1588 0.5 10 203.1877 1.5 30 203.5848 0.5 10 204.2040 1.0 20 204.6748 1.0 20 205.2151 0.5 10 205.6372 1.0 20 217.1252 1.0 20 230.7032 0.5 10 239.2134 2.0 40 240.1998 1.0 20 241.1800 1.0 20 259.2072 1.0 20 265.2474 3.0 61 266.3677 0.5 10 269.2152 3.5 71 270.2045 2.0 40 271.1955 0.5 10 278.2148 0.5 10 286.7364 0.5 10 287.2317 5.0 101 288.2162 2.5 50 289.1987 1.5 30 290.2559 0.5 10 292.9989 0.5 10 293.5124 0.5 10 295.2256 1.0 20 296.3214 1.0 20 297.9689 0.5 10 303.2230 0.5 10 307.1985 0.5 10 309.9825 0.5 10 311.8235 0.5 10 312.4383 0.5 10 313.2408 7.5 151 313.8406 0.5 10 314.2581 1.0 20 316.3021 0.5 10 319.2610 0.5 10 332.8048 0.5 10 337.2542 0.5 10 339.2618 4.0 81 339.7168 0.5 10 340.2796 2.0 40 340.9614 0.5 10 343.2094 1.0 20 352.5868 0.5 10 369.2574 1.0 20 376.6090 0.5 10 404.3674 0.5 10 423.0981 0.5 10 451.4202 0.5 10 454.6224 0.5 10 470.1299 0.5 10 495.1466 0.5 10 503.4254 0.5 10 515.4737 0.5 10 521.4717 0.5 10 523.4053 0.5 10 526.5090 0.5 10 528.3657 0.5 10 534.4628 1.0 20 551.4670 7.0 141 552.4733 1.0 20 569.7721 0.5 10 572.8370 1.0 20 573.3561 0.5 10 573.9075 0.5 10 574.9469 1.5 30 575.4605 0.5 10 576.3246 2.0 40 577.4963 49.5 999 578.4971 18.5 373 578.6245 2.0 40 579.5135 2.0 40 580.6096 2.0 40 581.5581 2.0 40 582.2879 0.5 10 583.1280 0.5 10 584.0074 0.5 10 584.7970 0.5 10 586.0925 0.5 10 590.0396 0.5 10 597.2993 3.0 61 598.1828 0.5 10 599.4680 5.5 111 600.5029 2.0 40 601.4741 1.0 20 602.5382 1.0 20 603.5112 0.5 10 607.5427 0.5 10 616.5364 1.0 20 617.4674 0.5 10 620.8246 0.5 10 622.0926 0.5 10 623.4621 1.0 20 623.8566 0.5 10 625.5001 16.5 333 626.5178 7.0 141 627.4792 2.0 40 628.5458 0.5 10 629.4456 1.0 20 631.6505 0.5 10 639.6416 0.5 10 642.4749 0.5 10 643.4659 1.0 20 652.8029 0.5 10 690.3168 0.5 10 715.6695 0.5 10 716.0707 0.5 10 718.6950 0.5 10 813.7911 1.0 20 879.1338 0.5 10 881.8108 1.0 20 882.6934 1.0 20 883.6959 0.5 10 890.1218 0.5 10 898.7847 0.5 10 899.7963 0.5 10 //