ACCESSION: MSBNK-RIKEN_IMS-LQA00284
RECORD_TITLE: PE(18:2e/16,17-EpDPE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 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$NAME: PE(18:2e/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 789.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-29-33-38-50-40-42(41-52-55(48,49)51-39-37-46)53-45(47)36-32-28-25-22-19-16-15-18-21-24-27-31-35-44-43(54-44)34-30-6-4-2/h6,16,18-19,21,23,25-28,30-31,33,38,42-44H,3-5,7-15,17,20,22,24,29,32,34-37,39-41,46H2,1-2H3,(H,48,49)/b19-16-,21-18-,26-23-,28-25-,30-6-,31-27-,38-33-
CH$LINK: INCHIKEY JBUOLBFQHCFZCQ-YRVYPVBTSA-N
CH$LINK: PUBCHEM CID:134740305

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$FOCUSED_ION: PRECURSOR_M/Z 788.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0021200900-d2d0139c43022ec598a7
PK$NUM_PEAK: 210
PK$PEAK: m/z int. rel.int.
  93.07014 20 44
  140.0135 20 44
  147.1203 20 44
  161.1301 20 44
  189.1562 20 44
  189.162 31 69
  189.1679 31 69
  189.1737 20 44
  196.0348 20 44
  196.0368 31 69
  196.0388 20 44
  196.0427 20 44
  196.0506 20 44
  205.1245 20 44
  225.1904 20 44
  229.1523 20 44
  229.1587 20 44
  233.1444 31 69
  233.1465 31 69
  233.1487 20 44
  233.1508 31 69
  233.1552 61 135
  233.1573 20 44
  233.1595 61 135
  233.1616 41 91
  245.153 20 44
  245.1597 41 91
  247.1653 20 44
  247.1764 20 44
  251.2011 20 44
  251.2101 20 44
  252.1905 20 44
  253.2021 20 44
  253.2066 41 91
  253.2088 51 113
  253.2111 71 157
  253.2133 41 91
  253.2156 31 69
  253.2178 82 182
  253.2201 51 113
  253.2223 51 113
  253.2245 61 135
  253.229 20 44
  254.2314 20 44
  265.2482 20 44
  273.1561 20 44
  274.1388 20 44
  274.1481 20 44
  274.1505 31 69
  274.1575 20 44
  274.1598 31 69
  274.1621 31 69
  274.1645 51 113
  274.1691 20 44
  274.1808 20 44
  279.2175 20 44
  281.2109 20 44
  281.2133 20 44
  281.218 20 44
  281.2204 20 44
  281.2228 41 91
  281.2252 82 182
  281.2275 31 69
  281.2299 20 44
  281.2322 20 44
  281.2346 51 113
  281.237 31 69
  281.2417 20 44
  281.2441 31 69
  281.2464 51 113
  281.2535 31 69
  281.2583 20 44
  282.2459 20 44
  282.2601 20 44
  283.2566 20 44
  283.2661 20 44
  283.2685 31 69
  283.2851 20 44
  296.2372 20 44
  299.2366 31 69
  299.2391 31 69
  299.2415 20 44
  325.2046 20 44
  325.2071 31 69
  325.2173 31 69
  325.2198 51 113
  325.2224 31 69
  343.2021 20 44
  343.2073 20 44
  343.21 20 44
  343.2126 51 113
  343.2152 71 157
  343.2178 122 270
  343.2204 153 339
  343.223 82 182
  343.2256 143 317
  343.2283 112 248
  343.2309 153 339
  343.2335 102 226
  343.2361 92 204
  343.2387 51 113
  343.2413 51 113
  343.244 71 157
  343.2492 20 44
  401.2354 20 44
  401.2524 20 44
  419.2444 20 44
  444.2647 20 44
  444.2706 31 69
  444.2736 20 44
  444.2766 51 113
  444.2795 20 44
  444.2855 51 113
  444.2885 20 44
  444.2914 61 135
  444.2944 41 91
  444.2974 20 44
  444.3004 41 91
  444.3033 20 44
  444.3063 20 44
  444.3271 20 44
  462.2664 20 44
  462.2695 31 69
  462.2725 20 44
  462.2756 20 44
  462.2786 102 226
  462.2816 51 113
  462.2847 51 113
  462.2877 153 339
  462.2907 112 248
  462.2938 122 270
  462.2968 102 226
  462.2998 82 182
  462.3029 133 295
  462.3059 61 135
  462.3089 112 248
  462.312 122 270
  462.315 41 91
  462.318 51 113
  462.321 41 91
  462.3241 31 69
  462.3271 31 69
  462.3302 20 44
  668.4505 20 44
  701.4948 20 44
  701.4985 31 69
  701.5284 31 69
  701.5321 20 44
  713.4703 20 44
  714.477 41 91
  714.4808 41 91
  714.4846 20 44
  714.4883 20 44
  714.4921 31 69
  714.4958 20 44
  714.4996 31 69
  714.5034 51 113
  714.5109 82 182
  714.5147 31 69
  714.5185 41 91
  714.526 20 44
  714.5298 20 44
  714.5411 31 69
  726.5548 21 47
  788.094 21 47
  788.2128 21 47
  788.2723 21 47
  788.4505 20 44
  788.4545 20 44
  788.4584 20 44
  788.4664 51 113
  788.4703 20 44
  788.4743 62 137
  788.4783 72 159
  788.4822 42 93
  788.4862 117 259
  788.4901 149 330
  788.4941 128 284
  788.498 182 403
  788.502 204 452
  788.506 246 545
  788.5099 287 636
  788.5139 362 802
  788.5179 396 877
  788.5219 333 738
  788.5258 451 999
  788.5298 333 738
  788.5337 376 833
  788.5377 436 966
  788.5416 287 636
  788.5456 320 709
  788.5496 279 618
  788.5535 204 452
  788.5575 191 423
  788.5615 96 213
  788.5654 128 284
  788.5694 107 237
  788.5734 151 334
  788.5773 119 264
  788.5813 32 71
  788.5852 64 142
  788.5931 31 69
  788.5971 20 44
  788.6011 20 44
  788.609 20 44
  789.5127 31 69
  789.5166 31 69
  789.5245 20 44
  789.5364 20 44
  789.5404 41 91
//