MassBank Record: UT000524



 Triacylglycerol 14:0-16:0-18:2; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT000524
RECORD_TITLE: Triacylglycerol 14:0-16:0-18:2; 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$NAME: Triacylglycerol 14:0-16:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C51H94O6 CH$EXACT_MASS: 802.70504 CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)CC CH$IUPAC: InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,29,35,38,48H,4-26,28,30-34,36-37,39-47H2,1-3H3/b29-27-,38-35- 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$CHROMATOGRAPHY: RETENTION_TIME 61.848167 min AC$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 549.444580 MS$FOCUSED_ION: PRECURSOR_M/Z 820.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0f6t-0000090000-1c5166da3fcb5c44b0ab PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2528 1 [{16:0}-OH]+ 313.27427 -68.5341952916276 523.4333 1 [{14:0-16:0}-OH]+ 523.47264 -75.1519697379497 547.3632 1 [{14:0-18:2}-OH]+ 547.47264 -199.900400502114 575.4734 1 [{16:0-18:2}-OH]+ 575.50394 -53.0665350440061 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 211.1710 1.0 29 237.2136 0.5 15 239.2175 1.0 29 265.2329 0.5 15 313.2528 1.5 44 521.4326 2.5 73 522.6278 1.0 29 523.4333 14.0 411 524.4072 2.0 59 529.1044 0.5 15 543.8927 1.0 29 545.7485 0.5 15 546.1363 0.5 15 547.3632 0.5 15 547.9647 0.5 15 548.3532 0.5 15 548.7921 0.5 15 549.4427 34.0 999 550.4562 3.5 103 551.4581 19.0 558 552.4481 1.5 44 553.3041 0.5 15 554.3752 2.5 73 555.6366 0.5 15 556.2930 0.5 15 556.7350 0.5 15 560.2019 0.5 15 562.2314 1.0 29 564.7606 0.5 15 570.0148 0.5 15 575.4734 0.5 15 575.9359 0.5 15 576.4500 0.5 15 577.4822 11.5 338 578.4313 0.5 15 579.1011 0.5 15 580.4933 0.5 15 581.0870 1.0 29 581.5518 0.5 15 582.6110 0.5 15 586.3777 0.5 15 589.0516 0.5 15 602.4725 0.5 15 604.4059 0.5 15 605.4066 0.5 15 608.9292 0.5 15 617.1615 0.5 15 799.3383 0.5 15 864.9829 0.5 15 //