ACCESSION: MSBNK-RIKEN_IMS-LQA00127
RECORD_TITLE: PC(18:1/10-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$NAME: PC(18:1/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₈H₈₂NO₉P
CH$EXACT_MASS: 847.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C48H82NO9P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-27-30-34-38-45(50)37-33-29-25-23-17-15-13-11-9-7-2/h9,11,15,17,19-20,25,28-30,32-34,37,45-46,50H,6-8,10,12-14,16,18,21-24,26-27,31,35-36,38-44H2,1-5H3/b11-9-,17-15-,20-19-,29-25-,32-28-,34-30-,37-33+
CH$LINK: INCHIKEY ZQFHTRXNKSTLEZ-VGDSRHNCSA-N
CH$LINK: PUBCHEM CID:134785110

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$FOCUSED_ION: PRECURSOR_M/Z 906.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0020000090-c260860557a56eb3f72f
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
  137.0978 20 11
  153.0829 31 18
  153.0847 61 35
  153.0864 41 23
  153.0899 61 35
  153.0916 71 40
  153.0934 61 35
  153.0951 51 29
  153.0969 41 23
  153.0986 41 23
  153.1004 31 18
  161.1309 31 18
  161.1345 31 18
  161.1362 20 11
  168.038 31 18
  168.0398 20 11
  168.0435 31 18
  181.0813 20 11
  181.0832 51 29
  181.0851 20 11
  181.087 31 18
  189.1358 20 11
  189.1591 20 11
  190.1268 20 11
  190.1307 20 11
  224.0623 31 18
  224.0686 31 18
  224.0708 20 11
  224.0729 20 11
  224.0771 20 11
  224.0813 21 12
  227.1714 21 12
  280.3589 20 11
  281.2054 20 11
  281.2101 31 18
  281.2125 52 29
  281.2148 41 23
  281.2172 53 30
  281.2196 156 88
  281.222 85 48
  281.2243 106 60
  281.2267 129 73
  281.229 129 73
  281.2314 192 109
  281.2338 299 170
  281.2361 427 242
  281.2385 420 238
  281.2409 451 256
  281.2432 496 281
  281.2456 592 336
  281.248 527 299
  281.2503 624 354
  281.2527 345 196
  281.2551 416 236
  281.2574 279 158
  281.2598 192 109
  281.2622 171 97
  281.2645 162 92
  281.2669 108 61
  281.2693 76 43
  281.2716 32 18
  281.274 64 36
  281.2764 11 6
  281.2811 32 18
  282.2332 21 12
  282.2498 20 11
  299.2236 20 11
  299.2383 20 11
  299.2407 51 29
  299.2432 31 18
  299.248 31 18
  299.2554 20 11
  325.2038 31 18
  325.2089 20 11
  325.2115 41 23
  325.214 61 35
  325.2166 31 18
  325.2191 102 58
  325.2216 102 58
  325.2242 41 23
  325.2267 20 11
  325.2293 20 11
  325.2318 31 18
  325.2369 20 11
  343.2093 41 23
  343.2119 51 29
  343.2145 102 58
  343.2171 112 64
  343.2197 143 81
  343.2223 194 110
  343.2249 133 75
  343.2275 204 116
  343.2302 194 110
  343.2328 184 104
  343.2354 112 64
  343.238 163 92
  343.2406 51 29
  343.2432 41 23
  343.2485 71 40
  343.2537 20 11
  417.224 20 11
  488.2962 20 11
  488.3149 20 11
  488.3181 20 11
  506.2902 20 11
  506.2965 20 11
  506.306 31 18
  506.3092 51 29
  506.3124 20 11
  506.3156 51 29
  506.3187 51 29
  506.3219 41 23
  506.3251 71 40
  506.3282 31 18
  506.3314 61 35
  506.3346 41 23
  506.3378 71 40
  506.341 82 47
  506.3441 41 23
  506.3473 51 29
  506.3505 41 23
  550.259 20 11
  550.2756 41 23
  550.2888 20 11
  550.2988 31 18
  550.3087 20 11
  568.277 31 18
  568.2905 20 11
  568.2939 31 18
  568.2972 20 11
  568.3006 31 18
  568.304 20 11
  568.3073 31 18
  568.3141 51 29
  568.3174 20 11
  761.4406 20 11
  761.4483 20 11
  761.46 20 11
  761.4639 20 11
  761.4678 20 11
  761.4717 20 11
  761.4756 20 11
  761.4794 71 40
  761.4833 20 11
  761.4872 41 23
  761.4911 41 23
  761.4989 61 35
  761.5028 51 29
  761.5067 20 11
  761.5184 20 11
  761.5262 20 11
  761.5417 20 11
  787.4927 20 11
  832.4676 41 23
  832.4717 20 11
  832.4799 11 6
  832.4839 44 25
  832.488 34 19
  832.4921 44 25
  832.4961 112 64
  832.5002 44 25
  832.5043 211 120
  832.5083 240 136
  832.5124 324 184
  832.5165 391 222
  832.5206 499 283
  832.5246 761 432
  832.5287 739 419
  832.5328 821 466
  832.5368 915 519
  832.5409 1047 594
  832.545 1421 806
  832.549 1707 968
  832.5531 1454 825
  832.5572 1492 846
  832.5613 1761 999
  832.5653 1458 827
  832.5694 1539 873
  832.5735 1345 763
  832.5775 1207 685
  832.5816 1109 629
  832.5857 867 492
  832.5897 627 356
  832.5938 405 230
  832.5979 438 248
  832.602 185 105
  832.606 274 155
  832.6101 186 106
  832.6142 158 90
  832.6182 204 116
  832.6223 50 28
  832.6264 97 55
  832.6304 37 21
  832.6345 59 33
  832.6427 12 7
  832.6467 25 14
  833.2943 20 11
  833.5182 20 11
  833.5305 31 18
  833.5345 20 11
  833.5386 20 11
  833.5427 31 18
  833.5468 92 52
  833.5508 51 29
  833.559 31 18
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  833.5671 51 29
  833.5712 20 11
  833.5753 31 18
  833.5793 61 35
  833.5916 31 18
  833.5956 20 11
  846.5431 20 11
  846.5554 20 11
  846.5595 20 11
  846.58 20 11
  846.5841 20 11
  847.4875 20 11
  847.504 20 11
  847.5163 20 11
  847.5369 20 11
  847.541 20 11
  847.5533 20 11
  847.5574 20 11
  906.4617 31 18
  906.4957 20 11
  906.5084 20 11
  906.5297 20 11
  906.5381 31 18
  906.5424 41 23
  906.5509 20 11
  906.5552 20 11
  906.5594 41 23
  906.5637 82 47
  906.5679 82 47
  906.5721 163 92
  906.5764 61 35
  906.5806 143 81
  906.5849 92 52
  906.5891 184 104
  906.5934 184 104
  906.5977 92 52
  906.6019 133 75
  906.6061 122 69
  906.6104 71 40
  906.6146 102 58
  906.6189 112 64
  906.6231 133 75
  906.6274 102 58
  906.6316 31 18
  906.6359 51 29
  906.6401 71 40
  906.6443 31 18
  906.6486 61 35
  906.6528 31 18
  907.524 20 11
//