ACCESSION: MSBNK-RIKEN_IMS-LQA00227
RECORD_TITLE: PE(17:1e/18-HETE); LC-ESI-QTOF; MS2
DATE: 2017.09.05
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids

CH$NAME: PE(17:1e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₈P
CH$EXACT_MASS: 754.045
CH$SMILES: CCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C42H76NO8P/c1-3-5-6-7-8-9-10-11-14-17-20-23-26-29-32-36-48-38-41(39-50-52(46,47)49-37-35-43)51-42(45)34-31-28-25-22-19-16-13-12-15-18-21-24-27-30-33-40(44)4-2/h13,15-16,18,22,24-25,27,32,36,40-41,44H,3-12,14,17,19-21,23,26,28-31,33-35,37-39,43H2,1-2H3,(H,46,47)/b16-13-,18-15-,25-22-,27-24-,36-32-
CH$LINK: INCHIKEY UBZUCYNDRIJVGW-LXLGLFKYSA-N
CH$LINK: PUBCHEM CID:134769614

AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50

MS$FOCUSED_ION: PRECURSOR_M/Z 752.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0006100900-fea484fbe6f6e48e44d3
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  255.2321 20 103
  261.1859 31 160
  261.1881 31 160
  261.195 20 103
  301.2057 41 211
  301.2106 41 211
  301.2131 20 103
  301.2229 20 103
  301.2302 20 103
  319.2084 20 103
  319.2134 31 160
  319.2159 71 366
  319.2184 122 628
  319.221 133 685
  319.2235 143 736
  319.226 173 891
  319.2285 194 999
  319.2311 153 788
  319.2336 112 577
  319.2361 71 366
  319.2386 71 366
  319.2411 51 263
  319.2437 61 314
  319.2462 31 160
  432.2742 20 103
  432.2918 31 160
  432.2947 20 103
  432.2977 31 160
  432.3035 20 103
  450.2794 20 103
  450.2854 20 103
  450.2914 31 160
  450.2943 20 103
  450.2973 20 103
  450.3003 31 160
  450.3033 20 103
  450.3063 20 103
  450.3093 41 211
  450.3183 20 103
  450.3243 41 211
  665.433 20 103
  752.4493 20 103
  752.4648 20 103
  752.4725 20 103
  752.4803 41 211
  752.4841 20 103
  752.4919 51 263
  752.4958 20 103
  752.4996 61 314
  752.5035 61 314
  752.5074 92 474
  752.5112 122 628
  752.5151 102 525
  752.519 122 628
  752.5229 173 891
  752.5267 71 366
  752.5306 143 736
  752.5345 122 628
  752.5383 92 474
  752.5422 163 839
  752.5461 173 891
  752.55 122 628
  752.5538 143 736
  752.5577 61 314
  752.5616 41 211
  752.5654 41 211
  752.5693 31 160
  752.5732 51 263
  752.577 20 103
  752.5848 41 211
  752.5925 20 103
  752.6041 20 103
//