ACCESSION: MSBNK-RIKEN_IMS-LQA00121
RECORD_TITLE: PC(18:0/9-HODE); 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$NAME: PC(18:0/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₄NO₉P
CH$EXACT_MASS: 801.588367
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-26-30-34-41(46)33-29-25-22-13-11-9-7-2/h22,25,29,33,41-42,46H,6-21,23-24,26-28,30-32,34-40H2,1-5H3/b25-22-,33-29+
CH$LINK: INCHIKEY YWOLRDMLRXAWAB-MFMSQQKGSA-N
CH$LINK: PUBCHEM CID:134782884

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$FOCUSED_ION: PRECURSOR_M/Z 860.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-000i-0050000960-0debbc9e398c6d07b3bb
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
  126.9976 20 19
  168.0322 31 29
  168.0359 20 19
  168.045 20 19
  171.0932 31 29
  171.0951 31 29
  171.0969 20 19
  171.0988 31 29
  171.1006 31 29
  171.1024 20 19
  171.108 31 29
  224.0693 31 29
  224.0714 20 19
  240.9977 20 19
  241.0021 41 38
  241.0065 51 47
  241.0087 51 47
  241.0108 20 19
  241.013 41 38
  241.0152 31 29
  241.0196 20 19
  241.0218 20 19
  242.0129 20 19
  255.2204 31 29
  255.2249 20 19
  255.2294 20 19
  255.2316 20 19
  255.2362 31 29
  255.2384 20 19
  256.2357 31 29
  259.0237 20 19
  277.1991 20 19
  277.2038 41 38
  277.2061 51 47
  277.2085 51 47
  277.2108 122 113
  277.2132 102 95
  277.2155 51 47
  277.2179 71 66
  277.2202 82 76
  277.2226 51 47
  277.2249 102 95
  277.2273 71 66
  277.2296 20 19
  277.2343 31 29
  279.2255 20 19
  279.2278 20 19
  279.2302 20 19
  279.2349 20 19
  279.2372 31 29
  279.2396 31 29
  279.2419 20 19
  280.2426 20 19
  281.2332 20 19
  281.2403 31 29
  281.2473 31 29
  281.2568 41 38
  282.2468 20 19
  282.2492 31 29
  282.2516 20 19
  282.2563 31 29
  282.261 31 29
  283.2409 20 19
  283.2433 20 19
  283.248 31 29
  283.2504 71 66
  283.2528 224 208
  283.2552 122 113
  283.2575 153 142
  283.2599 286 266
  283.2623 255 237
  283.2647 286 266
  283.2671 173 161
  283.2694 275 256
  283.2718 71 66
  283.2742 122 113
  283.2766 122 113
  283.2789 82 76
  283.2837 20 19
  283.286 20 19
  284.2701 20 19
  284.2748 20 19
  285.1725 21 20
  294.2939 21 20
  294.2963 21 20
  294.3036 21 20
  295.1029 21 20
  295.1975 21 20
  295.2023 31 29
  295.2047 42 39
  295.2072 63 59
  295.2096 84 78
  295.212 104 97
  295.2144 116 108
  295.2169 283 263
  295.2193 275 256
  295.2217 336 312
  295.2242 371 345
  295.2266 443 412
  295.229 442 411
  295.2314 431 401
  295.2339 327 304
  295.2363 243 226
  295.2387 158 147
  295.2411 116 108
  295.2435 64 59
  295.246 74 69
  295.2484 53 49
  295.2508 21 20
  295.2557 11 10
  295.2581 11 10
  305.2354 31 29
  305.2404 20 19
  305.2453 41 38
  305.2502 20 19
  306.2396 20 19
  306.2445 31 29
  306.2495 31 29
  306.2593 20 19
  306.2618 31 29
  306.2668 20 19
  391.2208 20 19
  392.2206 31 29
  392.2318 20 19
  417.2256 20 19
  418.2263 20 19
  418.235 20 19
  418.2408 20 19
  418.2494 20 19
  445.0013 20 19
  490.3186 20 19
  490.3249 20 19
  502.3011 20 19
  502.3106 20 19
  508.3211 51 47
  508.3243 31 29
  508.3275 41 38
  508.3339 31 29
  508.337 31 29
  508.3402 61 57
  508.3434 31 29
  508.3466 20 19
  508.3498 41 38
  508.3529 20 19
  508.3561 20 19
  508.3625 31 29
  508.3657 31 29
  532.9748 20 19
  532.9813 31 29
  532.9944 20 19
  532.9976 20 19
  554.2954 20 19
  562.2801 20 19
  572.2712 20 19
  580.2682 20 19
  580.2819 20 19
  580.2955 20 19
  580.3022 20 19
  615.007 20 19
  715.4698 20 19
  715.4812 20 19
  715.4925 31 29
  715.5001 20 19
  715.5189 20 19
  784.0413 21 20
  786.4848 21 20
  786.4927 41 38
  786.4966 62 58
  786.5006 42 39
  786.5046 62 58
  786.5085 63 59
  786.5125 21 20
  786.5164 43 40
  786.5204 119 111
  786.5244 117 109
  786.5283 187 174
  786.5323 159 148
  786.5362 190 177
  786.5402 430 400
  786.5441 520 483
  786.5481 397 369
  786.5521 753 700
  786.556 752 699
  786.56 684 636
  786.5639 814 756
  786.5679 1075 999
  786.5718 972 903
  786.5758 1015 943
  786.5798 827 769
  786.5837 1039 966
  786.5876 559 519
  786.5916 653 607
  786.5956 731 679
  786.5995 503 467
  786.6035 377 350
  786.6074 229 213
  786.6114 230 214
  786.6154 219 204
  786.6193 185 172
  786.6233 149 138
  786.6273 78 72
  786.6312 35 33
  786.6351 58 54
  786.6391 50 46
  786.655 11 10
  786.6708 22 20
  787.5694 31 29
  787.5892 31 29
  787.605 12 11
  801.5015 20 19
  801.5215 41 38
  801.5255 20 19
  801.5414 52 48
  801.5494 20 19
  805.9216 21 20
  860.4536 21 20
  860.4619 20 19
  860.4661 20 19
  860.4702 31 29
  860.4826 106 99
  860.4868 104 97
  860.4909 74 69
  860.495 180 167
  860.4991 161 150
  860.5033 148 138
  860.5074 244 227
  860.5116 319 296
  860.5157 358 333
  860.5198 375 348
  860.524 389 361
  860.5281 420 390
  860.5323 431 401
  860.5364 381 354
  860.5405 477 443
  860.5447 465 432
  860.5488 531 493
  860.553 444 413
  860.5571 509 473
  860.5612 388 361
  860.5654 313 291
  860.5695 390 362
  860.5737 401 373
  860.5778 270 251
  860.582 250 232
  860.5861 185 172
  860.5902 183 170
  860.5944 195 181
  860.5985 174 162
  860.6026 131 122
  860.6068 140 130
  860.6109 99 92
  860.6151 79 73
  860.6192 84 78
  860.6234 86 80
  860.6274 11 10
  860.6316 55 51
  860.6357 22 20
  860.6399 20 19
  860.644 20 19
  860.6523 35 33
  861.5508 20 19
//