MassBank Record: UT000534



 Triacylglycerol 12:0-16:0-16:0; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000534
RECORD_TITLE: Triacylglycerol 12:0-16:0-16:0; 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$NAME: Triacylglycerol 12:0-16:0-16:0 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C47H90O6 CH$EXACT_MASS: 750.67374 CH$SMILES: C(CCCCCCCCC(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCC)=O)=O)CC CH$IUPAC: InChI=1S/C47H90O6/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-27-18-15-12-9-6-3)53-47(50)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h44H,4-43H2,1-3H3
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$CHROMATOGRAPHY: RETENTION_TIME 58.589668 min AC$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 495.408722 MS$FOCUSED_ION: PRECURSOR_M/Z 768.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fdk-0010590000-419da8d2d5b2dd305055 PK$ANNOTATION: m/z num { type mass error(ppm) }* 257.1855 1 [{12:0}-OH]+ 257.21167 -101.744994696531 313.2339 1 [{16:0}-OH]+ 313.27427 -128.864716530968 495.4084 1 [{12:0-16:0}-OH]+ 495.44134 -66.4861757399035 551.4586 1 [{16:0-16:0}-OH]+ 551.50394 -82.2115613532996 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 211.1606 3.0 87 212.1992 1.0 29 213.1283 0.5 14 216.7940 0.5 14 221.1952 1.0 29 228.2053 0.5 14 239.2093 2.0 58 240.2372 1.0 29 257.1855 0.5 14 269.2328 0.5 14 313.2339 1.0 29 467.3652 1.0 29 468.3670 0.5 14 469.1900 0.5 14 491.6264 0.5 14 493.2066 0.5 14 493.7180 0.5 14 494.2535 0.5 14 495.4084 34.5 999 496.4213 6.5 188 497.3929 3.0 87 497.9683 1.0 29 498.6435 0.5 14 499.7321 0.5 14 504.9161 0.5 14 507.0478 0.5 14 507.3492 0.5 14 510.4897 0.5 14 513.4213 0.5 14 513.9189 0.5 14 519.2062 1.0 29 520.6040 0.5 14 521.2640 0.5 14 521.7530 0.5 14 522.4381 1.0 29 523.4491 28.0 811 524.4247 11.0 319 525.4284 1.0 29 526.5212 1.5 43 527.3817 0.5 14 527.7751 0.5 14 542.3143 0.5 14 547.4571 1.0 29 549.6328 0.5 14 550.4490 0.5 14 551.4586 16.5 478 552.4810 6.5 188 553.4721 1.5 43 554.6651 0.5 14 556.4067 0.5 14 557.8600 0.5 14 558.2648 0.5 14 558.6696 0.5 14 559.8598 0.5 14 574.3821 0.5 14 574.7801 0.5 14 575.4605 0.5 14 576.4756 0.5 14 577.4145 0.5 14 590.3386 0.5 14 883.4412 0.5 14 //