ACCESSION: MSBNK-Chubu_Univ-UT000535
RECORD_TITLE: Triacylglycerol 12:0-12:0-18:1; LC-ESI-QTOF; MS; mouse WAT
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$NAME: Triacylglycerol 12:0-12:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₅H₈₄O₆
CH$EXACT_MASS: 720.62679
CH$SMILES: C(C(OC(COC(=O)CCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O)=O)CCCCCCCCCC
CH$IUPAC: InChI=1S/C45H84O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h29,32,42H,4-28,30-31,33-41H2,1-3H3/b32-29-
CH$LINK: INCHIKEY FUAMADNNXPYZCX-OVXWJCGASA-N
SP$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: WAT

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 52.226501 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$FOCUSED_ION: BASE_PEAK 439.341370
MS$FOCUSED_ION: PRECURSOR_M/Z 738.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00rf-0010960000-3d3fa64227c65b926a2c
PK$ANNOTATION: m/z num type mass error(ppm)
  439.3292 1 [{12:0-12:0}-OH]+ 439.37874 -112.750107117106
  521.4343 1 [{12:0-18:1}-OH]+ 521.45699 -43.5126969915801
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  211.1885 2.0 125
  217.7252 0.5 31
  219.1892 1.0 62
  238.2001 1.0 62
  239.2258 1.0 62
  247.1786 0.5 31
  265.2416 2.5 156
  267.8027 0.5 31
  291.1322 0.5 31
  313.2243 0.5 31
  316.6926 0.5 31
  412.3087 0.5 31
  437.3404 1.0 62
  438.1806 1.0 62
  439.3292 12.0 749
  440.3494 6.5 406
  440.7565 1.0 62
  441.2925 1.5 94
  442.4555 0.5 31
  461.7279 0.5 31
  464.3779 0.5 31
  465.3645 7.5 468
  466.3645 2.5 156
  467.3710 9.5 593
  468.3537 3.5 219
  468.9117 1.0 62
  469.3872 0.5 31
  469.7121 0.5 31
  471.1404 1.0 62
  487.6101 0.5 31
  492.3864 1.0 62
  493.3893 13.5 843
  493.8250 0.5 31
  494.3929 3.5 219
  495.4177 2.0 125
  496.3566 1.0 62
  498.0698 0.5 31
  521.4343 16.0 999
  522.4626 3.5 219
  522.8910 0.5 31
  523.4456 3.5 219
  524.0916 0.5 31
  525.6248 0.5 31
  525.9808 0.5 31
  527.6152 0.5 31
  528.4765 0.5 31
  535.3296 0.5 31
  546.6370 0.5 31
  548.3282 1.0 62
  549.4469 10.5 656
  549.8588 0.5 31
  550.4658 7.5 468
  550.9139 0.5 31
  551.5097 2.5 156
  552.5236 0.5 31
  554.0979 0.5 31
  556.0531 0.5 31
  556.8614 0.5 31
  559.7965 0.5 31
  563.4380 0.5 31
  576.7971 0.5 31
  577.4659 1.0 62
  578.3219 1.0 62
  578.9722 0.5 31
  580.1710 0.5 31
  594.4958 0.5 31
  605.4857 0.5 31
  730.5999 0.5 31
//