ACCESSION: MSBNK-Chubu_Univ-UT000504
RECORD_TITLE: Triacylglycerol 12:0-18:2-18:2; 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$NAME: Triacylglycerol 12:0-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₀O₆
CH$EXACT_MASS: 798.67374
CH$SMILES: O=C(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCC)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C51H90O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h27-30,35-36,38-39,48H,4-26,31-34,37,40-47H2,1-3H3/b29-27-,30-28-,38-35-,39-36-
CH$LINK: INCHIKEY DCLPKYWRYCMQBW-INVSXZCOSA-N
SP$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 55.434502 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$FOCUSED_ION: BASE_PEAK 547.425781
MS$FOCUSED_ION: PRECURSOR_M/Z 816.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00dj-0000091000-0a58be72123e12dacf26
PK$ANNOTATION: m/z num type mass error(ppm)
  519.4289 1 [{12:0-18:2}-OH]+ 519.44134 -23.9488062308818
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  265.2416 0.5 71
  311.2564 0.5 71
  339.2433 0.5 71
  345.1563 0.5 71
  448.0479 0.5 71
  451.3292 0.5 71
  518.9683 0.5 71
  519.4289 2.0 285
  519.8347 0.5 71
  521.4091 4.0 571
  522.4014 0.5 71
  523.0624 1.0 143
  532.1507 0.5 71
  545.4025 1.5 214
  547.4267 7.0 999
  548.4536 0.5 71
  549.5701 0.5 71
  552.4858 0.5 71
  555.4977 0.5 71
  556.5709 0.5 71
  571.0508 0.5 71
  571.4219 0.5 71
  573.4379 4.0 571
  574.3566 0.5 71
  575.4092 1.5 214
  601.5070 2.0 285
  603.4388 1.0 143
  801.5650 0.5 71
  802.0956 0.5 71
//