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MassBank Record: MSBNK-Chubu_Univ-UT000542

Triacylglycerol 10:0-16:0-18:2; LC-ESI-QTOF; MS; mouse liver

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT000542
RECORD_TITLE: Triacylglycerol 10:0-16:0-18:2; 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: Ikeda, K.; Oike, Y.; Shimizu, T.; Taguchi, R. Global Analysis of Triacylglycerols Including Oxidized Molecular Species by Reverse-Phase High Resolution LC/ESI-QTOF MS/MS. Journal of Chromatography B 2009, 877 (25), 2639–47. DOI:10.1016/j.jchromb.2009.03.047

CH$NAME: Triacylglycerol 10:0-16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C47H86O6
CH$EXACT_MASS: 746.64244
CH$SMILES: C(C(COC(=O)CCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C47H86O6/c1-4-7-10-13-16-18-20-22-23-25-26-28-31-34-37-40-46(49)52-43-44(42-51-45(48)39-36-33-30-15-12-9-6-3)53-47(50)41-38-35-32-29-27-24-21-19-17-14-11-8-5-2/h25-26,31,34,44H,4-24,27-30,32-33,35-43H2,1-3H3/b26-25-,34-31-
CH$LINK: INCHIKEY WIECKRBAELCFOB-WCVPGHNESA-N
SP$SCIENTIFIC_NAME: Mus musculus
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 52.258835 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$FOCUSED_ION: BASE_PEAK 519.468567
MS$FOCUSED_ION: PRECURSOR_M/Z 764.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-016r-0000962000-39ed00ceefa636af358c
PK$ANNOTATION: m/z num type mass error(ppm)
  467.3883 1 [{10:0-16:0}-OH]+ 467.41004 -46.5116239265328
  491.3830 1 [{10:0-18:2}-OH]+ 491.41004 -55.0253307807865
  575.5248 1 [{16:0-18:2}-OH]+ 575.50394 36.246493812161
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  438.2871 0.5 500
  467.3883 1.0 999
  468.3264 1.0 999
  475.5436 0.5 500
  491.3830 1.0 999
  501.0376 0.5 500
  519.4686 1.0 999
  575.5248 1.0 999
  576.5271 0.5 500
  605.5252 0.5 500
  623.4822 0.5 500
//

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