ACCESSION: MSBNK-Chubu_Univ-UT000512
RECORD_TITLE: Triacylglycerol 17:0-18:1-18:1; 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: 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$NAME: Triacylglycerol 17:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₆H₁₀₄O₆
CH$EXACT_MASS: 872.78329
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40-41,43-44,53H,4-39,42,45-52H2,1-3H3/b43-40-,44-41-
CH$LINK: INCHIKEY AODPJRSAPFUPKT-FCUXXRGKSA-N
SP$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 65.985664 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$FOCUSED_ION: BASE_PEAK 591.510071
MS$FOCUSED_ION: PRECURSOR_M/Z 890.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0006-0000097000-3aef1c67db78f3b19385
PK$ANNOTATION: m/z num type mass error(ppm)
  591.5022 1 [{17:0-18:1}-OH]+ 591.53524 -55.8546604933092
  603.5190 1 [{18:1-18:1}-OH]+ 603.53524 -26.9081222167555
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  250.8793 0.5 100
  307.2078 0.5 100
  313.2433 0.5 100
  314.3340 0.5 100
  555.5861 0.5 100
  577.4968 2.5 500
  578.5022 1.0 200
  579.3073 1.0 200
  583.1021 0.5 100
  588.7916 1.0 200
  589.5195 0.5 100
  591.5022 5.0 999
  591.9529 0.5 100
  592.5088 4.5 899
  593.4910 0.5 100
  595.6320 0.5 100
  600.7784 0.5 100
  601.8616 1.0 200
  603.5190 2.5 500
  604.4717 1.0 200
  605.5121 1.0 200
  617.5126 2.5 500
  618.5189 1.0 200
  619.5246 1.0 200
  620.0911 0.5 100
  621.4651 0.5 100
  622.0125 0.5 100
  622.7137 1.0 200
  631.5563 0.5 100
  633.5222 0.5 100
  636.9633 0.5 100
  765.4343 0.5 100
  853.7293 0.5 100
  892.7755 0.5 100
//