ACCESSION: MSBNK-Chubu_Univ-UT000500
RECORD_TITLE: Triacylglycerol 15:0-18:1-18:2; 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$NAME: Triacylglycerol 15:0-18:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₄H₉₈O₆
CH$EXACT_MASS: 842.73634
CH$SMILES: C(CC=CCCC(OC(COC(CCC=CCC=CCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCC)=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h29,32,38-39,41-42,51H,4-28,30-31,33-37,40,43-50H2,1-3H3/b32-29-,41-38-,42-39-
CH$LINK: INCHIKEY FOTIZMVVUPTZTE-BOOJFYDZSA-N
SP$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 60.348835 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$FOCUSED_ION: BASE_PEAK 563.488831
MS$FOCUSED_ION: PRECURSOR_M/Z 860.7
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-03di-0000091000-7b40405686215a74d844
PK$ANNOTATION: m/z num type mass error(ppm)
  337.2345 1 [{18:2}-OH]+ 337.27427 -117.915902686487
  561.4618 1 [{15:0-18:2}-OH]+ 561.48829 -47.1781878121929
  563.4925 1 [{15:0-18:1}-OH]+ 563.50394 -20.3015439430525
  601.4794 1 [{18:1-18:2}-OH]+ 601.51959 -66.8141165609231
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  240.1584 0.5 36
  245.2211 1.0 71
  250.2098 0.5 36
  251.2441 0.5 36
  263.2224 2.0 143
  277.0016 0.5 36
  280.2368 0.5 36
  313.2480 1.0 71
  314.2486 0.5 36
  321.3116 0.5 36
  326.2733 0.5 36
  337.2345 0.5 36
  527.4553 0.5 36
  543.6243 0.5 36
  547.4321 1.0 71
  549.3817 0.5 36
  558.0497 0.5 36
  559.4038 0.5 36
  560.2399 0.5 36
  561.4618 5.5 392
  562.4599 2.0 143
  563.4925 14.0 999
  564.4807 7.0 500
  564.8751 0.5 36
  565.5072 1.5 107
  566.0974 0.5 36
  566.5305 0.5 36
  571.0635 0.5 36
  573.5142 1.5 107
  574.5233 0.5 36
  574.9470 0.5 36
  575.4991 7.5 535
  576.4885 1.5 107
  577.1057 0.5 36
  577.5174 2.0 143
  577.8521 0.5 36
  578.4441 0.5 36
  581.9649 0.5 36
  582.2750 0.5 36
  585.6000 0.5 36
  587.4672 8.5 607
  588.4832 4.0 285
  589.4544 1.0 71
  589.8705 0.5 36
  590.5599 1.0 71
  598.1697 0.5 36
  601.4794 5.0 357
  601.9338 0.5 36
  602.4988 2.0 143
  603.3533 1.5 107
  622.5067 0.5 36
  629.4456 0.5 36
  633.4548 0.5 36
  634.5604 0.5 36
  636.2338 0.5 36
  688.9108 0.5 36
  718.6088 0.5 36
  843.6998 1.0 71
  861.8521 0.5 36
  888.6368 0.5 36
  947.9963 0.5 36
//