ACCESSION: MSBNK-RIKEN_IMS-LQA00286
RECORD_TITLE: PE(18:2e/17-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$NAME: PE(18:2e/17-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₆NO₈P
CH$EXACT_MASS: 789.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C=C\C(O)C\C=C/CC
CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-26-23-20-17-15-16-19-22-25-28-32-36-43(47)35-31-6-4-2/h6,16-17,19-20,24-29,31-32,34,36,39,43-44,47H,3-5,7-15,18,21-23,30,33,35,37-38,40-42,46H2,1-2H3,(H,49,50)/b19-16-,20-17-,27-24-,28-25-,29-26-,31-6-,36-32-,39-34-
CH$LINK: INCHIKEY GLYFTCKBAPQERP-NPRYZSPDSA-N
CH$LINK: PUBCHEM CID:134732859

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$SPLASH: splash10-000i-0022200900-760b359bb81640699207
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  121.0987 20 36
  133.1036 20 36
  133.1117 20 36
  140.0066 20 36
  140.0099 31 56
  140.0149 20 36
  159.1229 20 36
  173.1321 20 36
  173.1377 20 36
  175.1411 20 36
  189.1695 20 36
  196.0266 20 36
  196.0305 41 74
  196.0345 51 92
  196.0384 20 36
  201.1564 31 56
  201.1584 51 92
  201.1604 20 36
  201.1624 102 183
  201.1644 82 147
  201.1664 92 165
  201.1685 61 110
  201.1725 41 74
  201.1745 31 56
  201.1845 20 36
  227.1826 20 36
  229.154 20 36
  229.1647 20 36
  245.1371 20 36
  245.1416 20 36
  245.1438 41 74
  245.146 41 74
  245.1482 41 74
  245.1504 41 74
  245.1526 41 74
  245.1548 51 92
  245.157 61 110
  245.1592 51 92
  245.1615 31 56
  245.1637 20 36
  245.1659 20 36
  245.1681 20 36
  265.2546 20 36
  265.2569 31 56
  274.1406 31 56
  274.15 20 36
  274.1523 20 36
  274.157 31 56
  274.1617 20 36
  281.2104 31 56
  281.2128 31 56
  281.2152 41 74
  281.2176 71 128
  281.2199 71 128
  281.2223 92 165
  281.2247 82 147
  281.227 92 165
  281.2294 41 74
  281.2318 61 110
  281.2341 61 110
  281.2365 71 128
  281.2389 41 74
  281.2412 102 183
  281.2436 20 36
  281.2459 41 74
  281.2483 20 36
  281.2531 20 36
  283.2537 20 36
  283.2561 20 36
  283.2609 20 36
  283.268 20 36
  290.0932 31 56
  290.0956 20 36
  299.2337 20 36
  299.2434 20 36
  299.2459 20 36
  325.2091 41 74
  325.2116 61 110
  325.2142 61 110
  325.2167 92 165
  325.2193 51 92
  325.2218 71 128
  325.2244 41 74
  325.2269 31 56
  327.2325 21 38
  343.1963 21 38
  343.2041 72 129
  343.2094 113 203
  343.212 123 221
  343.2146 144 259
  343.2172 164 295
  343.2198 196 352
  343.2224 246 442
  343.225 236 424
  343.2277 204 367
  343.2303 154 277
  343.2329 173 311
  343.2355 143 257
  343.2381 92 165
  343.2407 102 183
  343.2433 102 183
  343.246 41 74
  343.2486 51 92
  343.2512 31 56
  343.2538 20 36
  343.2564 20 36
  344.2191 20 36
  344.24 20 36
  417.2468 20 36
  419.261 20 36
  437.276 20 36
  444.255 20 36
  444.2758 31 56
  444.2817 20 36
  444.2847 51 92
  444.2877 82 147
  444.2907 31 56
  444.2936 51 92
  444.2966 61 110
  444.2996 31 56
  444.3026 20 36
  444.3264 20 36
  460.8591 20 36
  462.2657 31 56
  462.2687 31 56
  462.2717 61 110
  462.2747 71 128
  462.2778 71 128
  462.2808 41 74
  462.2839 102 183
  462.2869 71 128
  462.2899 71 128
  462.293 163 293
  462.296 214 385
  462.299 122 219
  462.3021 153 275
  462.3051 143 257
  462.3081 133 239
  462.3112 82 147
  462.3142 82 147
  462.3172 71 128
  462.3203 20 36
  462.3233 20 36
  462.3263 31 56
  674.2256 20 36
  701.5123 20 36
  701.5309 20 36
  758.4125 31 56
  758.4164 20 36
  758.4203 31 56
  758.4319 20 36
  758.4436 20 36
  758.91 20 36
  787.2294 21 38
  788.4333 20 36
  788.4452 31 56
  788.4492 20 36
  788.4531 31 56
  788.4571 51 92
  788.4611 20 36
  788.465 52 93
  788.469 114 205
  788.473 74 133
  788.4769 138 248
  788.4809 33 59
  788.4849 96 172
  788.4888 110 198
  788.4927 297 534
  788.4967 216 388
  788.5007 264 474
  788.5046 500 898
  788.5086 414 744
  788.5126 535 961
  788.5165 437 785
  788.5205 538 967
  788.5245 339 609
  788.5284 525 943
  788.5324 470 844
  788.5363 481 864
  788.5403 556 999
  788.5443 381 685
  788.5482 402 722
  788.5522 426 765
  788.5562 360 647
  788.5601 207 372
  788.5641 163 293
  788.5681 238 428
  788.572 86 155
  788.576 141 253
  788.5799 75 135
  788.5839 54 97
  788.5878 31 56
  788.5918 24 43
  788.5958 21 38
  788.6037 11 20
  788.6077 44 79
  788.6196 11 20
  789.5153 20 36
  789.5311 20 36
  789.5351 31 56
  789.5391 20 36
  789.543 20 36
  789.5589 20 36
  789.5629 20 36
  835.3052 20 36
  835.3215 20 36
//