MassBank Record: MSBNK-RIKEN_IMS-LQA00113
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
//