ACCESSION: MSBNK-Chubu_Univ-UT000531
RECORD_TITLE: Triacylglycerol 17:1-18:2-18:2; 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$NAME: Triacylglycerol 17:1-18:2-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₆H₉₈O₆
CH$EXACT_MASS: 866.73634
CH$SMILES: C(OC(=O)CCC=CCC=CCCCCCCCCCC)(COC(=O)CCC=CCC=CCCCCCCCCCC)COC(CCC=CCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C56H98O6/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/h31-32,34-35,39-44,53H,4-30,33,36-38,45-52H2,1-3H3/b34-31-,35-32-,42-39-,43-40-,44-41-
CH$LINK: INCHIKEY QYLNHIFWNMHHOK-JBQLTYABSA-N
SP$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 60.306667 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$FOCUSED_ION: BASE_PEAK 589.467407
MS$FOCUSED_ION: PRECURSOR_M/Z 884.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-000i-0000094010-b898920df242b43b0b70
PK$ANNOTATION: m/z num type mass error(ppm)
  587.4962 1 [{17:1-18:2}-OH]+ 587.50394 -13.1743797324982
  599.5323 1 [{18:2-18:2}-OH]+ 599.50394 47.3057775066843
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  251.2356 0.5 59
  263.2137 0.5 59
  265.2590 0.5 59
  319.2610 0.5 59
  351.2709 0.5 59
  491.7689 0.5 59
  517.1890 0.5 59
  529.4493 0.5 59
  551.5298 0.5 59
  565.4479 0.5 59
  573.4587 1.0 118
  573.9203 0.5 59
  575.4477 0.5 59
  587.4962 8.5 999
  588.5708 0.5 59
  589.4945 6.0 705
  590.4688 0.5 59
  591.2887 0.5 59
  599.5323 1.0 118
  600.5816 0.5 59
  601.5354 3.0 353
  602.4922 2.0 235
  603.3139 0.5 59
  604.0243 1.0 118
  605.8678 0.5 59
  607.6878 0.5 59
  608.1896 0.5 59
  614.0397 0.5 59
  615.5354 1.5 176
  851.6421 1.0 118
  869.6898 1.0 118
  874.5203 0.5 59
  886.7225 0.5 59
//