ACCESSION: MSBNK-RIKEN_IMS-LQA00291
RECORD_TITLE: PE(18:2e/7-HDoHE); 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$NAME: PE(18:2e/7-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 789.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-30-32-36-43(47)35-31-28-26-24-22-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,22,25-28,30-32,34-35,39,43-44,47H,3-5,7,9-11,13,15-19,21,23-24,29,33,36-38,40-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,22-20-,27-25-,28-26-,32-30-,35-31+,39-34-
CH$LINK: INCHIKEY IASWBBKQNGQFJH-LFEORWETSA-N
CH$LINK: PUBCHEM CID:134737273

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$SPLASH: splash10-000i-0021200900-66064eae2afe7fa96509
PK$NUM_PEAK: 230
PK$PEAK: m/z int. rel.int.
  109.1041 20 26
  113.0581 20 26
  113.0611 20 26
  113.0627 20 26
  113.0641 20 26
  113.0702 20 26
  140.0061 31 40
  140.0094 31 40
  140.0128 20 26
  140.0161 20 26
  141.0481 41 53
  141.0515 31 40
  141.0532 41 53
  141.0548 51 66
  141.0565 51 66
  141.0582 82 106
  141.0599 31 40
  153.0046 20 26
  163.156 20 26
  175.1408 31 40
  189.1614 20 26
  189.1672 31 40
  189.1691 20 26
  196.0302 20 26
  196.0322 31 40
  196.0342 41 53
  196.0362 20 26
  196.0381 31 40
  196.0421 31 40
  196.0441 31 40
  196.046 20 26
  201.1522 20 26
  201.1562 20 26
  201.1582 31 40
  201.1602 61 79
  201.1622 71 92
  201.1642 41 53
  201.1662 41 53
  201.1682 51 66
  201.1702 61 79
  201.1722 41 53
  227.1696 20 26
  227.1781 41 53
  227.1824 20 26
  227.1845 20 26
  227.1888 20 26
  227.1909 31 40
  245.1879 20 26
  251.1895 20 26
  251.2096 20 26
  252.2125 20 26
  253.2083 20 26
  253.2106 31 40
  253.2128 31 40
  253.2196 31 40
  253.2241 31 40
  253.2263 20 26
  254.2242 20 26
  265.2478 20 26
  265.2592 31 40
  281.2082 20 26
  281.2106 20 26
  281.2129 31 40
  281.2153 51 66
  281.2177 112 145
  281.22 133 172
  281.2224 163 211
  281.2248 143 185
  281.2271 184 238
  281.2295 163 211
  281.2318 173 224
  281.2342 122 158
  281.2366 112 145
  281.239 92 119
  281.2413 61 79
  281.2437 41 53
  281.2461 20 26
  281.2484 82 106
  281.2531 20 26
  281.2555 41 53
  282.2526 20 26
  283.2586 51 66
  283.2633 20 26
  283.2657 20 26
  283.2681 41 53
  283.28 20 26
  297.2334 20 26
  299.2216 31 40
  299.2363 20 26
  299.2412 20 26
  299.2461 20 26
  325.2018 20 26
  325.2069 61 79
  325.2094 61 79
  325.212 51 66
  325.2145 31 40
  325.2171 71 92
  325.2196 51 66
  325.2221 51 66
  325.2247 51 66
  325.2272 51 66
  325.2298 20 26
  325.2323 20 26
  325.2349 31 40
  325.24 20 26
  341.2234 20 26
  343.2046 31 40
  343.2072 31 40
  343.2124 41 53
  343.215 61 79
  343.2176 102 132
  343.2202 122 158
  343.2229 133 172
  343.2255 194 251
  343.2281 194 251
  343.2307 153 198
  343.2333 163 211
  343.2359 122 158
  343.2385 122 158
  343.2411 163 211
  343.2438 71 92
  343.2464 20 26
  343.249 20 26
  343.2542 51 66
  401.2383 20 26
  417.2419 20 26
  419.2531 20 26
  419.2676 20 26
  437.2622 20 26
  444.256 20 26
  444.2679 20 26
  444.2708 41 53
  444.2768 20 26
  444.2798 71 92
  444.2827 41 53
  444.2857 71 92
  444.2887 61 79
  444.2917 61 79
  444.2946 20 26
  444.2976 92 119
  444.3006 41 53
  444.3036 31 40
  444.3065 20 26
  460.2879 20 26
  462.2698 20 26
  462.2728 61 79
  462.2789 61 79
  462.2819 61 79
  462.285 163 211
  462.288 112 145
  462.291 163 211
  462.2941 163 211
  462.2971 173 224
  462.3001 122 158
  462.3032 184 238
  462.3062 214 277
  462.3092 112 145
  462.3123 112 145
  462.3153 92 119
  462.3183 61 79
  462.3214 71 92
  462.3244 31 40
  462.3275 51 66
  462.3305 20 26
  464.3289 20 26
  485.1934 20 26
  701.5223 31 40
  701.5336 41 53
  714.4785 20 26
  714.5011 20 26
  714.5049 31 40
  714.5087 20 26
  714.5162 31 40
  714.52 51 66
  714.5237 20 26
  714.5275 20 26
  714.5313 20 26
  788.4326 20 26
  788.4484 31 40
  788.4524 20 26
  788.4564 41 53
  788.4603 20 26
  788.4643 52 67
  788.4683 32 41
  788.4722 43 56
  788.4761 132 171
  788.4801 119 154
  788.4841 208 270
  788.488 178 231
  788.492 264 342
  788.496 346 448
  788.4999 256 332
  788.5039 524 679
  788.5079 458 593
  788.5118 616 798
  788.5158 603 781
  788.5197 623 807
  788.5237 594 770
  788.5276 771 999
  788.5316 625 810
  788.5356 601 779
  788.5396 646 837
  788.5435 544 705
  788.5475 610 790
  788.5515 366 474
  788.5554 465 603
  788.5594 355 460
  788.5633 299 387
  788.5673 209 271
  788.5712 133 172
  788.5752 110 143
  788.5792 111 144
  788.5831 112 145
  788.5871 124 161
  788.5911 33 43
  788.595 56 73
  788.599 11 14
  788.603 21 27
  789.463 20 26
  789.4709 20 26
  789.4947 20 26
  789.4987 20 26
  789.5185 20 26
  789.5225 20 26
  789.5304 51 66
  789.5344 51 66
  789.5383 31 40
  789.5542 20 26
  789.5582 20 26
  789.582 31 40
//