ACCESSION: MSBNK-RIKEN_IMS-LQA00113
RECORD_TITLE: PC(17:1/9-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$NAME: PC(17:1/9-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₈₀NO₉P
CH$EXACT_MASS: 785.557067
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44(3,4)5)53-43(47)35-31-27-23-25-29-33-40(45)32-28-24-21-13-11-9-7-2/h16-17,21,24,28,32,40-41,45H,6-15,18-20,22-23,25-27,29-31,33-39H2,1-5H3/b17-16-,24-21-,32-28+
CH$LINK: INCHIKEY FDDMGXLFHNVDGA-BVUMMSLXSA-N
CH$LINK: PUBCHEM CID:134729039

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$FOCUSED_ION: PRECURSOR_M/Z 844.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-00di-0060000910-72f41f82d849ee45b66b
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  171.0972 15 79
  171.1009 10 53
  171.1028 20 105
  171.1046 15 79
  217.0022 10 53
  217.0043 15 79
  217.0063 10 53
  224.0718 10 53
  267.2176 10 53
  267.2199 25 131
  267.2222 41 216
  267.2245 31 163
  267.2268 31 163
  267.2291 56 294
  267.2314 66 347
  267.2337 107 563
  267.2361 51 268
  267.2383 41 216
  267.2407 41 216
  267.243 25 131
  267.2453 25 131
  267.2499 10 53
  277.1995 10 53
  277.2065 15 79
  277.2089 20 105
  277.2112 15 79
  277.2136 20 105
  277.2159 31 163
  277.2183 20 105
  277.2206 20 105
  277.2253 15 79
  277.2277 15 79
  277.23 10 53
  283.2365 10 53
  295.21 15 79
  295.2124 20 105
  295.2148 51 268
  295.2173 56 294
  295.2197 51 268
  295.2221 71 373
  295.2245 107 563
  295.2269 87 457
  295.2294 82 431
  295.2318 92 484
  295.2342 66 347
  295.2366 76 400
  295.2391 41 216
  295.2415 25 131
  295.2439 25 131
  295.2463 10 53
  295.2487 10 53
  295.2512 10 53
  305.2432 10 53
  305.2457 10 53
  305.2481 15 79
  306.2424 10 53
  306.2449 15 79
  306.2498 15 79
  306.2523 15 79
  327.2278 10 53
  374.9831 10 53
  374.9913 15 79
  374.9968 10 53
  492.2924 10 53
  492.305 10 53
  492.3112 20 105
  492.3144 10 53
  492.3175 10 53
  492.3237 10 53
  492.33 10 53
  520.3371 10 53
  599.2443 10 53
  599.2547 15 79
  599.2616 10 53
  699.475 10 53
  699.4788 10 53
  770.478 15 79
  770.4819 10 53
  770.4858 10 53
  770.4897 41 216
  770.4937 41 216
  770.4976 46 242
  770.5015 66 347
  770.5054 66 347
  770.5093 92 484
  770.5132 97 510
  770.5172 117 615
  770.5211 82 431
  770.525 112 589
  770.5289 144 757
  770.5328 185 973
  770.5367 164 862
  770.5406 154 810
  770.5446 190 999
  770.5485 108 568
  770.5524 103 542
  770.5563 139 731
  770.5602 82 431
  770.5641 87 457
  770.5681 92 484
  770.572 46 242
  770.5759 82 431
  770.5798 41 216
  770.5837 25 131
  770.5876 15 79
  770.5916 20 105
  770.5994 10 53
  770.6033 10 53
  770.6111 10 53
  844.5107 10 53
  844.5148 10 53
  844.5229 25 131
  844.5312 10 53
  844.5353 10 53
  844.5394 20 105
  844.5435 15 79
  844.5476 10 53
  844.5517 15 79
  844.5558 15 79
  844.564 15 79
  844.5722 15 79
  844.5763 20 105
  844.5804 31 163
  844.5845 15 79
  844.5927 10 53
  844.5968 15 79
  844.6009 20 105
  844.6214 10 53
  844.6337 10 53
//