ACCESSION: MSBNK-Chubu_Univ-UT000551
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:3; 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$NAME: Triacylglycerol 14:0-16:1-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₀O₆
CH$EXACT_MASS: 798.67374
CH$SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCC)COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCC
CH$IUPAC: InChI=1S/C51H90O6/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/h22,24,27,29,35-36,38-39,48H,4-21,23,25-26,28,30-34,37,40-47H2,1-3H3/b24-22-,29-27-,38-35-,39-36-
CH$LINK: INCHIKEY ZZRGFLVYILOXAK-XAGYIBRRSA-N
SP$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 55.990166 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$FOCUSED_ION: BASE_PEAK 545.410828
MS$FOCUSED_ION: PRECURSOR_M/Z 816.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00fs-0010091000-45ec5211054839eadbe1
PK$ANNOTATION: m/z num type mass error(ppm)
  285.4233 1 [{14:0}-OH]+ 285.24297 632.197876778416
  521.4565 1 [{14:0-16:1}-OH]+ 521.45699 -0.939674813858424
  545.4108 1 [{14:0-18:3}-OH]+ 545.45699 -84.681287153409
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  239.2134 0.5 250
  263.2051 0.5 250
  268.2147 0.5 250
  285.4233 0.5 250
  337.5197 0.5 250
  519.4441 0.5 250
  521.4565 2.0 999
  545.4108 1.5 749
  547.4258 1.0 500
  550.4238 0.5 250
  566.6962 0.5 250
  573.4330 1.0 500
  575.5119 2.0 999
  579.1913 0.5 250
  603.5046 1.0 500
  617.5206 0.5 250
  647.7785 0.5 250
//