MassBank Record: UT000538



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

ACCESSION: UT000538
RECORD_TITLE: Triacylglycerol 16:0-16:0-18:1; 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$NAME: Triacylglycerol 16:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C53H100O6 CH$EXACT_MASS: 832.75199 CH$SMILES: C(CC(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)=O)C=CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h37,40,50H,4-36,38-39,41-49H2,1-3H3/b40-37-
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$CHROMATOGRAPHY: RETENTION_TIME 64.943001 min AC$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 577.491699 MS$FOCUSED_ION: PRECURSOR_M/Z 850.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-004i-0000090000-5286296c9c80dee124b8 PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2480 1 [{16:0}-OH]+ 313.27427 -83.8562324317631 339.2778 1 [{18:1}-OH]+ 339.28992 -35.7216624648964 551.4743 1 [{16:0-16:0}-OH]+ 551.50394 -53.7439496805266 551.6115 1 [{16:0-16:0}-OH]+ 551.50394 195.0303383146 577.4889 1 [{16:0-18:1}-OH]+ 577.51959 -53.1410544879519 577.7876 1 [{16:0-18:1}-OH]+ 577.51959 464.070837839464 PK$NUM_PEAK: 146 PK$PEAK: m/z int. rel.int. 205.1614 0.5 1 211.1787 0.5 1 221.2151 0.5 1 237.2136 0.5 1 238.0555 0.5 1 239.2169 10.5 22 240.1805 1.5 3 240.8641 0.5 1 244.1324 0.5 1 247.2375 0.5 1 248.2488 1.0 2 254.3085 0.5 1 256.2505 0.5 1 258.5956 0.5 1 262.5280 0.5 1 265.2300 6.0 13 266.2737 2.0 4 266.7260 0.5 1 267.2072 0.5 1 273.5725 0.5 1 282.2691 1.5 3 295.2762 0.5 1 298.2740 0.5 1 305.7081 0.5 1 313.2480 3.0 6 314.2518 1.5 3 315.1699 0.5 1 321.2636 0.5 1 339.2778 2.0 4 340.3092 0.5 1 341.3174 0.5 1 362.3350 0.5 1 418.9783 0.5 1 439.7342 0.5 1 452.0461 0.5 1 478.9707 0.5 1 505.4817 1.0 2 543.0626 0.5 1 548.1401 3.5 7 549.4570 2.5 5 550.4616 1.5 3 551.4743 194.0 406 551.6115 4.0 8 552.4856 43.0 90 553.4714 9.0 19 555.9984 1.5 3 556.6087 1.0 2 557.1014 1.0 2 557.7538 2.5 5 558.3913 1.0 2 558.8658 1.0 2 559.2519 1.0 2 559.6445 0.5 1 561.1697 1.5 3 561.8886 0.5 1 562.6758 0.5 1 563.0060 0.5 1 563.4380 0.5 1 564.2645 1.0 2 564.7033 1.0 2 565.0914 1.0 2 566.9511 0.5 1 569.2802 1.0 2 570.8781 1.0 2 571.3962 0.5 1 571.7419 0.5 1 572.5231 0.5 1 575.9744 2.0 4 577.4889 477.0 999 577.7876 2.0 4 577.9936 1.5 3 578.1158 3.0 6 578.4879 166.0 348 579.0463 2.0 4 579.4061 4.5 9 579.5150 17.0 36 580.5321 2.0 4 583.9816 1.0 2 585.5223 2.5 5 586.3259 1.0 2 587.3591 1.5 3 588.4474 1.0 2 589.7275 0.5 1 590.7030 0.5 1 591.4059 0.5 1 592.0375 3.0 6 593.1127 0.5 1 593.6606 1.0 2 594.2804 1.0 2 594.7438 0.5 1 595.3664 1.5 3 596.0503 0.5 1 597.8817 1.0 2 599.8602 1.0 2 600.5553 0.5 1 600.8965 0.5 1 601.4217 0.5 1 601.8813 1.0 2 602.7354 0.5 1 603.5770 1.5 3 604.2216 0.5 1 604.7087 0.5 1 605.5384 1.5 3 606.5533 1.5 3 607.7010 0.5 1 608.5064 0.5 1 610.1453 0.5 1 610.5817 0.5 1 611.0449 0.5 1 612.0644 0.5 1 614.6302 1.0 2 615.9251 0.5 1 617.6271 0.5 1 619.1982 0.5 1 624.8934 1.0 2 625.4222 0.5 1 627.3652 0.5 1 628.3312 0.5 1 630.1039 0.5 1 630.9375 1.5 3 631.8927 0.5 1 634.1154 0.5 1 634.5333 0.5 1 635.8692 0.5 1 637.9095 0.5 1 639.8042 0.5 1 642.4342 0.5 1 654.1990 0.5 1 655.4321 0.5 1 656.8515 1.0 2 667.0382 0.5 1 670.1946 0.5 1 672.4142 0.5 1 677.8258 0.5 1 680.8401 0.5 1 703.6459 0.5 1 712.0789 0.5 1 744.2961 0.5 1 778.0771 0.5 1 781.6805 0.5 1 815.7244 0.5 1 817.6830 0.5 1 833.7295 1.0 2 851.6967 0.5 1 852.6189 0.5 1 1026.9042 0.5 1 //