ACCESSION: MSBNK-Chubu_Univ-UT000554
RECORD_TITLE: Triacylglycerol 17:1-18:1-18:1; 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$NAME: Triacylglycerol 17:1-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₆H₁₀₂O₆
CH$EXACT_MASS: 870.76764
CH$SMILES: C(CC)CCCCCCCCCC=CCCC(OCC(COC(CCC=CCCCCCCCCCCCCC)=O)OC(CCC=CCCCCCCCCCCCCC)=O)=O
CH$IUPAC: InChI=1S/C56H102O6/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/h39-44,53H,4-38,45-52H2,1-3H3/b42-39-,43-40-,44-41-
CH$LINK: INCHIKEY URECVIHFNYVHHN-AGPHHGIASA-N
SP$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 65.975166 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$FOCUSED_ION: BASE_PEAK 591.497009
MS$FOCUSED_ION: PRECURSOR_M/Z 888.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-00kf-0000096000-1bb245a5b552139135ee
PK$ANNOTATION: m/z num type mass error(ppm)
  589.5194 1 [{17:1-18:1}-OH]+ 589.51959 -0.322296329414674
  603.4881 1 [{18:1-18:1}-OH]+ 603.53524 -78.1064582078307
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  432.1326 0.5 100
  563.3873 0.5 100
  564.4807 0.5 100
  576.6557 0.5 100
  577.5045 2.0 400
  577.9807 0.5 100
  586.7667 0.5 100
  589.5194 1.5 300
  590.0785 0.5 100
  591.4970 5.0 999
  592.5978 1.0 200
  596.2725 0.5 100
  596.9918 1.0 200
  603.4881 2.0 400
  604.2216 0.5 100
  604.5375 0.5 100
  605.5252 0.5 100
  615.6195 0.5 100
  617.5358 3.5 699
  618.5522 1.0 200
  619.9578 0.5 100
  621.1716 0.5 100
  625.5562 0.5 100
  688.5876 0.5 100
  718.2070 0.5 100
  799.1414 0.5 100
  874.6627 0.5 100
  890.6649 0.5 100
  896.8275 0.5 100
//