MassBank Record: UT000509



 Triacylglycerol 4:0-18:1-18:2; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000509
RECORD_TITLE: Triacylglycerol 4:0-18:1-18:2; 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$NAME: Triacylglycerol 4:0-18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C43H76O6 CH$EXACT_MASS: 688.56419 CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(CCC)=O)=O CH$IUPAC: InChI=1S/C43H76O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(45)48-39-40(38-47-41(44)35-6-3)49-43(46)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h23,25,29-32,40H,4-22,24,26-28,33-39H2,1-3H3/b25-23-,31-29-,32-30-
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$CHROMATOGRAPHY: RETENTION_TIME 43.695835 min AC$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 407.290436 MS$FOCUSED_ION: PRECURSOR_M/Z 706.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0pb9-0010904000-822472aa35dc1d550f7b PK$ANNOTATION: m/z num { type mass error(ppm) }* 337.2345 1 [{18:2}-OH]+ 337.27427 -117.915902686487 339.3321 1 [{18:1}-OH]+ 339.28992 124.318458974644 407.2950 1 [{4:0-18:2}-OH]+ 407.31613 -51.8761680269598 409.3030 1 [{4:0-18:1}-OH]+ 409.33178 -70.3097130645057 601.4619 1 [{18:1-18:2}-OH]+ 601.51959 -95.9071008809199 PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 200.1239 0.5 14 241.1800 0.5 14 245.2002 2.0 57 247.2459 1.0 29 248.2488 1.0 29 261.2024 0.5 14 263.2051 3.0 86 263.6222 1.0 29 264.2137 2.0 57 265.2395 2.0 57 265.7563 0.5 14 266.0794 0.5 14 267.0060 0.5 14 283.2114 0.5 14 284.1448 1.0 29 301.2543 1.0 29 305.2496 0.5 14 319.2227 1.0 29 320.2375 0.5 14 321.8877 0.5 14 322.2720 0.5 14 337.2345 0.5 14 339.3321 0.5 14 340.2302 0.5 14 353.8446 0.5 14 377.7216 0.5 14 379.3102 1.0 29 382.2722 0.5 14 387.3241 0.5 14 395.2568 0.5 14 396.7165 0.5 14 405.3262 1.5 43 406.2128 2.5 71 407.2950 29.5 842 408.2709 11.0 314 409.3030 35.0 999 410.3044 12.0 343 411.3200 1.0 29 412.0533 1.0 29 412.8417 0.5 14 413.9847 0.5 14 414.8131 0.5 14 415.3149 0.5 14 416.2975 0.5 14 422.7788 0.5 14 424.1671 0.5 14 432.8786 0.5 14 441.9601 0.5 14 446.3608 0.5 14 478.3616 0.5 14 499.3492 0.5 14 528.4765 2.0 57 545.4234 0.5 14 573.4587 1.0 29 577.4531 0.5 14 586.9353 0.5 14 594.7568 0.5 14 599.5127 1.0 29 600.1093 0.5 14 601.4619 29.0 828 602.4640 10.0 285 603.4936 3.0 86 605.4902 3.0 86 608.9820 0.5 14 617.2545 0.5 14 642.7463 0.5 14 689.5854 0.5 14 701.3611 0.5 14 721.4822 0.5 14 1022.8762 0.5 14 //