MassBank Record: UT000562



 Triacylglycerol 14:0-16:0-16:0; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000562
RECORD_TITLE: Triacylglycerol 14:0-16:0-16:0; 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$NAME: Triacylglycerol 14:0-16:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C49H94O6 CH$EXACT_MASS: 778.70504 CH$SMILES: C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(CCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
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$CHROMATOGRAPHY: RETENTION_TIME 62.163334 min AC$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 523.442078 MS$FOCUSED_ION: PRECURSOR_M/Z 796.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00di-0000090000-c41414bf7edcf0cb37e4 PK$ANNOTATION: m/z num { type mass error(ppm) }* 285.2063 1 [{14:0}-OH]+ 285.24297 -128.557068382842 313.2623 1 [{16:0}-OH]+ 313.27427 -38.2093301183635 523.4456 1 [{14:0-16:0}-OH]+ 523.47264 -51.6550396978583 523.7699 1 [{14:0-16:0}-OH]+ 523.47264 567.861579164961 551.4700 1 [{16:0-16:0}-OH]+ 551.50394 -61.5408114761899 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 211.1904 2.0 15 221.2071 1.0 8 222.2356 0.5 4 239.2106 3.0 23 240.3326 2.0 15 245.4224 0.5 4 256.2933 0.5 4 257.2285 0.5 4 263.2312 0.5 4 264.1962 0.5 4 265.2154 0.5 4 285.2063 1.5 12 313.2623 1.0 8 488.2370 0.5 4 495.4385 3.0 23 496.4580 2.0 15 497.3890 1.0 8 497.7592 0.5 4 501.4811 0.5 4 517.1404 1.0 8 519.2001 1.0 8 519.8795 1.5 12 520.6265 3.0 23 522.2178 1.0 8 523.4456 129.0 999 523.7699 2.0 15 524.4470 54.0 418 525.4677 5.0 39 526.4229 1.0 8 527.4040 5.5 43 528.4025 0.5 4 529.1721 1.0 8 530.2812 1.0 8 530.9286 0.5 4 531.8790 0.5 4 532.3360 1.0 8 536.6188 0.5 4 538.9778 0.5 4 539.6244 0.5 4 541.8032 0.5 4 543.8115 0.5 4 545.5234 0.5 4 547.5812 2.5 19 548.4410 0.5 4 548.8799 0.5 4 549.5575 1.0 8 551.4700 50.0 387 552.5022 20.0 155 553.4861 9.0 70 554.8922 1.0 8 555.3589 0.5 4 555.7817 1.0 8 556.7309 1.5 12 557.2531 0.5 4 558.0118 0.5 4 559.4038 0.5 4 561.1909 0.5 4 561.7617 0.5 4 562.1678 0.5 4 562.6122 0.5 4 564.3788 0.5 4 565.3078 0.5 4 569.1461 0.5 4 572.5359 0.5 4 573.4073 0.5 4 575.5505 1.0 8 576.4756 1.0 8 577.4467 1.0 8 578.4893 1.0 8 579.5178 1.5 12 580.4246 1.5 12 595.8934 0.5 4 599.5848 0.5 4 601.4676 1.0 8 608.1764 0.5 4 661.2155 0.5 4 704.8252 0.5 4 //