MassBank Record: UT000533



 Triacylglycerol 12:0-16:0-18:1; LC-ESI-QTOF; MS; mouse liver 
Mass Spectrum
Chemical Structure

ACCESSION: UT000533
RECORD_TITLE: Triacylglycerol 12:0-16:0-18:1; 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$NAME: Triacylglycerol 12:0-16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol CH$FORMULA: C49H92O6 CH$EXACT_MASS: 776.68939 CH$SMILES: O(C(CCCCCCCCCCC)=O)CC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-24-26-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-22-20-17-14-11-8-5-2/h33,36,46H,4-32,34-35,37-45H2,1-3H3/b36-33-
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$CHROMATOGRAPHY: RETENTION_TIME 58.715000 min AC$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 521.435059 MS$FOCUSED_ION: PRECURSOR_M/Z 794.7 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-00dj-0000290000-d8fab2e2e88e38f9aeba PK$ANNOTATION: m/z num { type mass error(ppm) }* 313.2148 1 [{16:0}-OH]+ 313.27427 -189.833655984502 495.4355 1 [{12:0-16:0}-OH]+ 495.44134 -11.7874701373016 521.4571 1 [{12:0-18:1}-OH]+ 521.45699 0.210947407090373 577.5229 1 [{16:0-18:1}-OH]+ 577.51959 5.7314073104531 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 237.2054 0.5 100 313.2148 0.5 100 495.4355 4.0 799 496.4401 2.0 400 521.4571 5.0 999 522.4626 1.0 200 523.4789 1.5 300 524.4562 2.0 400 525.6064 1.0 200 527.5292 0.5 100 546.4116 0.5 100 549.4602 2.0 400 550.5621 1.0 200 551.4837 1.5 300 552.4733 1.0 200 553.7955 0.5 100 556.0531 0.5 100 577.5229 3.5 699 578.4957 0.5 100 580.2613 0.5 100 598.4840 0.5 100 //