ACCESSION: MSBNK-Chubu_Univ-UT000555
RECORD_TITLE: Triacylglycerol 12:0-12:0-18:2; LC-ESI-QTOF; MS; mouse WAT
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$NAME: Triacylglycerol 12:0-12:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerolipid; Triradylglycerol
CH$FORMULA: C₄₅H₈₂O₆
CH$EXACT_MASS: 718.61114
CH$SMILES: C(=O)(OCC(COC(CCC=CCC=CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H82O6/c1-4-7-10-13-16-19-20-21-22-23-24-27-29-32-35-38-44(47)50-41-42(51-45(48)39-36-33-30-26-18-15-12-9-6-3)40-49-43(46)37-34-31-28-25-17-14-11-8-5-2/h23-24,29,32,42H,4-22,25-28,30-31,33-41H2,1-3H3/b24-23-,32-29-
CH$LINK: INCHIKEY ZLFZRYIAWSHWJZ-NUEZMRMQSA-N
SP$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: WAT

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 49.157665 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$FOCUSED_ION: BASE_PEAK 439.330139
MS$FOCUSED_ION: PRECURSOR_M/Z 736.6
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+

PK$SPLASH: splash10-014r-0010891000-818c7cda2448559b8c6d
PK$ANNOTATION: m/z num type mass error(ppm)
  257.1941 1 [{12:0}-OH]+ 257.21167 -68.3094977768105
  337.2443 1 [{18:2}-OH]+ 337.27427 -88.859431820849
  439.3298 1 [{12:0-12:0}-OH]+ 439.37874 -111.384542638581
  519.4071 1 [{12:0-18:2}-OH]+ 519.44134 -65.9169714908604
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  209.7961 0.5 19
  211.1787 1.0 38
  237.2012 1.0 38
  238.1959 0.5 19
  240.2164 0.5 19
  240.6315 0.5 19
  246.2367 1.0 38
  247.2291 1.0 38
  257.1941 0.5 19
  263.2051 1.5 57
  265.2373 1.0 38
  266.2278 1.0 38
  267.1985 0.5 19
  314.2676 0.5 19
  319.2322 1.0 38
  320.4963 0.5 19
  337.2443 0.5 19
  339.3419 0.5 19
  340.2499 0.5 19
  364.2945 0.5 19
  391.3175 0.5 19
  394.1080 0.5 19
  409.2594 0.5 19
  436.2941 0.5 19
  437.3326 7.5 283
  438.3207 2.0 75
  439.3298 16.0 603
  440.3370 3.0 113
  441.3019 1.0 38
  442.2416 0.5 19
  443.2668 0.5 19
  444.7334 0.5 19
  447.0285 0.5 19
  447.5834 0.5 19
  462.0156 0.5 19
  463.3170 4.5 170
  464.3779 1.0 38
  465.3475 2.5 94
  465.7634 0.5 19
  466.7693 0.5 19
  483.4221 1.0 38
  489.7050 0.5 19
  491.3796 7.0 264
  492.3983 1.0 38
  493.4206 0.5 19
  494.4796 0.5 19
  495.4326 0.5 19
  515.3886 0.5 19
  517.0552 0.5 19
  517.3961 0.5 19
  518.7914 1.0 38
  519.4071 26.5 999
  520.3841 3.0 113
  521.4351 2.0 75
  521.9120 0.5 19
  525.0357 0.5 19
  527.5414 0.5 19
  529.3508 0.5 19
  539.6741 0.5 19
  543.7117 0.5 19
  547.4133 2.5 94
  548.3752 4.0 151
  548.9928 0.5 19
  549.4446 1.0 38
  551.4293 0.5 19
  553.1531 0.5 19
  575.4509 6.0 226
  576.4596 4.0 151
  577.3309 1.0 38
  587.9474 0.5 19
  601.5267 0.5 19
  603.4681 5.5 207
  604.4454 1.5 57
  605.5121 0.5 19
  606.7512 0.5 19
  607.8726 0.5 19
  617.4541 0.5 19
  721.4678 0.5 19
  824.7716 0.5 19
//