ACCESSION: MSBNK-RIKEN_IMS-LQA00228
RECORD_TITLE: PE(17:1e/20-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$NAME: PE(17:1e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₈P
CH$EXACT_MASS: 754.045
CH$SMILES: CCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C42H76NO8P/c1-2-3-4-5-6-7-8-9-15-18-21-24-27-30-33-37-48-39-41(40-50-52(46,47)49-38-35-43)51-42(45)34-31-28-25-22-19-16-13-11-10-12-14-17-20-23-26-29-32-36-44/h10,12-13,16-17,20,22,25,33,37,41,44H,2-9,11,14-15,18-19,21,23-24,26-32,34-36,38-40,43H2,1H3,(H,46,47)/b12-10-,16-13-,20-17-,25-22-,37-33-
CH$LINK: INCHIKEY WHIXFVYCRGCKSB-GDWJQAHQSA-N
CH$LINK: PUBCHEM CID:134775813

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$SPLASH: splash10-014i-0009200800-f313263aaf33a3ef446b
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  177.0894 20 53
  196.0316 20 53
  196.0336 20 53
  196.0474 20 53
  275.2273 20 53
  275.232 20 53
  275.2343 20 53
  275.2437 51 134
  275.2461 20 53
  289.2161 41 108
  301.1986 20 53
  301.2036 20 53
  301.2084 20 53
  301.2109 41 108
  301.2133 20 53
  301.2158 31 82
  301.2182 31 82
  301.2207 20 53
  301.2231 41 108
  301.2256 41 108
  301.228 20 53
  301.2329 21 55
  301.2427 21 55
  317.2127 21 55
  318.2288 41 108
  318.2489 21 55
  319.196 42 111
  319.1986 20 53
  319.2011 73 192
  319.2036 31 82
  319.2061 84 221
  319.2086 114 300
  319.2112 84 221
  319.2137 180 474
  319.2162 243 641
  319.2188 316 833
  319.2213 349 920
  319.2238 379 999
  319.2263 370 975
  319.2288 349 920
  319.2314 307 809
  319.2339 360 949
  319.2364 349 920
  319.2389 201 530
  319.2414 106 279
  319.244 147 387
  319.2465 73 192
  319.249 42 111
  319.2515 53 140
  319.254 21 55
  319.2591 21 55
  319.2616 21 55
  320.2153 20 53
  320.238 20 53
  432.2657 20 53
  432.2716 20 53
  432.2745 20 53
  432.2804 31 82
  432.2833 20 53
  432.2921 31 82
  432.2951 20 53
  432.298 41 108
  432.3009 41 108
  432.3039 20 53
  450.2647 20 53
  450.2767 20 53
  450.2797 51 134
  450.2827 51 134
  450.2857 51 134
  450.2887 92 243
  450.2917 102 269
  450.2947 92 243
  450.2977 41 108
  450.3007 122 322
  450.3036 82 216
  450.3067 51 134
  450.3097 51 134
  450.3127 61 161
  450.3156 20 53
  450.3186 41 108
  450.3216 51 134
  450.3246 20 53
  450.3276 20 53
  752.4575 31 82
  752.4653 21 55
  752.4691 31 82
  752.473 42 111
  752.4769 31 82
  752.4808 83 219
  752.4846 21 55
  752.4885 155 409
  752.4924 135 356
  752.4962 124 327
  752.5001 114 300
  752.504 53 140
  752.5078 219 577
  752.5117 157 414
  752.5156 282 743
  752.5195 232 612
  752.5233 284 749
  752.5272 242 638
  752.5311 221 583
  752.5349 264 696
  752.5388 211 556
  752.5427 315 830
  752.5466 295 778
  752.5504 210 554
  752.5543 189 498
  752.5582 189 498
  752.562 73 192
  752.5659 73 192
  752.5698 42 111
  752.5737 94 248
  752.5775 32 84
  752.5814 21 55
  752.5853 21 55
  752.6782 11 29
  753.5106 20 53
  753.5184 20 53
//