MassBank Record: UT000529



 Triacylglycerol 6:0-16:0-18:1; LC-ESI-QTOF; MS; mouse WAT 
Mass Spectrum
Chemical Structure

ACCESSION: UT000529
RECORD_TITLE: Triacylglycerol 6:0-16:0-18:1; 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$NAME: Triacylglycerol 6:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C43H80O6 CH$EXACT_MASS: 692.59549 CH$SMILES: C(CCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COC(=O)CCCCC CH$IUPAC: InChI=1S/C43H80O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h28,30,40H,4-27,29,31-39H2,1-3H3/b30-28-
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$CHROMATOGRAPHY: RETENTION_TIME 49.622002 min AC$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 437.323639 MS$FOCUSED_ION: PRECURSOR_M/Z 710.6 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-03g0-0010930000-f4a91841d37ea4921674 PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2623 1 [{16:0}-OH]+ 313.27427 -38.2093301183635 411.3051 1 [{6:0-16:0}-OH]+ 411.34743 -102.905711602459 437.3072 1 [{6:0-18:1}-OH]+ 437.36309 -127.788561215755 577.4818 1 [{16:0-18:1}-OH]+ 577.51959 -65.4350097456827 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 222.2276 0.5 25 237.3374 1.0 50 239.2051 1.0 50 240.2123 1.0 50 241.1218 1.0 50 246.1863 0.5 25 247.1996 1.0 50 264.3529 0.5 25 265.2416 1.0 50 266.2308 1.5 75 313.2623 0.5 25 321.2539 0.5 25 383.8651 0.5 25 410.4843 0.5 25 410.9400 0.5 25 411.3051 20.0 999 412.3214 6.0 300 413.1817 2.0 100 413.6471 0.5 25 424.0016 0.5 25 435.6457 1.0 50 437.3072 16.0 799 438.3431 3.0 150 439.1731 3.0 150 440.7828 1.5 75 442.4555 0.5 25 444.8124 0.5 25 457.0459 0.5 25 466.2951 0.5 25 477.4370 0.5 25 480.5657 0.5 25 485.1659 0.5 25 485.6023 0.5 25 575.0818 1.0 50 576.8614 0.5 25 577.4818 13.0 649 577.9421 0.5 25 578.4571 3.0 150 579.4318 1.5 75 580.3516 0.5 25 581.3452 0.5 25 581.6808 0.5 25 586.8574 0.5 25 605.4395 1.0 50 606.5534 0.5 25 790.4771 0.5 25 //