ACCESSION: MSBNK-Chubu_Univ-UT000518
RECORD_TITLE: Triacylglycerol 14:0-16:1-18:2; 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$NAME: Triacylglycerol 14:0-16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₁H₉₂O₆
CH$EXACT_MASS: 800.68939
CH$SMILES: C(CC(=O)OCC(COC(CCCCCCCCCCCCC)=O)OC(=O)CCC=CCCCCCCCCCCC)C=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C51H92O6/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/h27,29,35-36,38-39,48H,4-26,28,30-34,37,40-47H2,1-3H3/b29-27-,38-35-,39-36-
CH$LINK: INCHIKEY KUMWKGUQSASISW-HGWNRXBPSA-N
SP$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 58.687332 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$FOCUSED_ION: BASE_PEAK 549.469604
MS$FOCUSED_ION: PRECURSOR_M/Z 818.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0002-0000090000-6f7906d26a7213f2b89e
PK$ANNOTATION: m/z num type mass error(ppm)
  311.2281 1 [{16:1}-OH]+ 311.25862 -98.0535093293933
  521.3984 1 [{14:0-16:1}-OH]+ 521.45699 -112.358259882528
  547.4331 1 [{14:0-18:2}-OH]+ 547.47264 -72.2227872428258
  573.4844 1 [{16:1-18:2}-OH]+ 573.48829 -6.7830504437253
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  211.1943 1.0 53
  219.1773 1.0 53
  237.2054 1.0 53
  239.2093 1.0 53
  239.5945 0.5 26
  263.2224 1.0 53
  265.2503 0.5 26
  277.1798 0.5 26
  295.2762 0.5 26
  311.2281 0.5 26
  313.2717 0.5 26
  383.1416 0.5 26
  518.4197 0.5 26
  519.3831 1.0 53
  520.7873 0.5 26
  521.3984 2.5 131
  522.5727 0.5 26
  523.4433 10.0 526
  524.3734 1.0 53
  525.2321 1.0 53
  526.0668 0.5 26
  541.4668 0.5 26
  545.4483 0.5 26
  545.7985 0.5 26
  546.8686 1.0 53
  547.4331 19.0 999
  547.9270 0.5 26
  548.4410 1.5 79
  549.4514 15.5 815
  550.4490 2.0 105
  551.1526 0.5 26
  552.4901 1.5 79
  553.7828 0.5 26
  554.7030 0.5 26
  556.4319 0.5 26
  569.2482 0.5 26
  573.4844 0.5 26
  575.4862 4.5 237
  576.4500 0.5 26
  576.9900 1.0 53
  577.4788 1.0 53
  582.0425 0.5 26
  583.5547 0.5 26
  601.5398 1.0 53
  603.5112 0.5 26
  634.1154 0.5 26
  696.5202 0.5 26
  785.6375 0.5 26
  960.2346 0.5 26
//