ACCESSION: MSBNK-Chubu_Univ-UT000506
RECORD_TITLE: Triacylglycerol 18:0-18:1-18:1; 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$NAME: Triacylglycerol 18:0-18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₅₇H₁₀₆O₆
CH$EXACT_MASS: 886.79894
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h40,42-43,45,54H,4-39,41,44,46-53H2,1-3H3/b43-40-,45-42-
CH$LINK: INCHIKEY HIQKXJJFHLCCFB-QITDBGOUSA-N
SP$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 67.428169 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$FOCUSED_ION: BASE_PEAK 605.525208
MS$FOCUSED_ION: PRECURSOR_M/Z 904.8
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-0a59-0000029000-bff1f006325a3079f880
PK$ANNOTATION: m/z num type mass error(ppm)
  603.5082 1 [{18:1-18:1}-OH]+ 603.53524 -44.802686252515
  603.6165 1 [{18:1-18:1}-OH]+ 603.53524 134.640025327981
  605.5251 1 [{18:0-18:1}-OH]+ 605.55089 -42.5893189588559
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  209.1375 0.5 10
  240.2413 0.5 10
  247.2291 0.5 10
  265.2285 2.0 42
  266.3065 0.5 10
  267.2553 1.0 21
  282.2481 0.5 10
  293.2587 1.5 31
  295.0647 0.5 10
  303.2697 0.5 10
  313.2812 1.0 21
  314.5999 0.5 10
  315.2745 0.5 10
  340.2598 0.5 10
  345.6937 0.5 10
  464.1241 0.5 10
  501.1574 0.5 10
  550.4742 0.5 10
  555.1192 0.5 10
  574.5875 0.5 10
  575.4734 1.0 21
  576.1351 1.0 21
  577.5036 28.0 583
  578.5193 6.0 125
  579.5199 2.0 42
  580.6095 0.5 10
  581.0611 0.5 10
  582.3008 0.5 10
  588.2980 0.5 10
  591.3799 0.5 10
  595.6713 0.5 10
  597.9864 0.5 10
  599.8667 1.0 21
  601.1328 0.5 10
  601.6645 1.0 21
  602.2885 0.5 10
  603.0903 0.5 10
  603.5082 22.0 458
  603.6165 2.5 52
  604.5342 8.0 167
  605.5251 48.0 999
  606.5367 15.0 312
  607.5279 4.0 83
  608.4645 5.5 114
  609.0613 0.5 10
  609.5811 1.5 31
  612.3161 0.5 10
  614.5970 0.5 10
  616.3238 0.5 10
  616.9620 0.5 10
  619.5846 0.5 10
  623.4688 0.5 10
  624.3917 0.5 10
  625.3419 0.5 10
  626.2928 0.5 10
  629.7008 0.5 10
  631.5402 31.5 656
  632.5827 8.0 167
  633.5492 6.0 125
  634.0682 1.0 21
  634.5738 1.5 31
  635.0392 1.0 21
  637.0444 0.5 10
  640.1428 0.5 10
  643.1332 1.0 21
  645.0016 0.5 10
  647.0428 0.5 10
  651.0803 0.5 10
  652.7618 0.5 10
  653.2476 1.0 21
  689.5854 0.5 10
  887.8549 0.5 10
  888.8442 1.0 21
  906.8929 0.5 10
  939.3942 0.5 10
//