ACCESSION: MSBNK-RIKEN_IMS-LQA00011
RECORD_TITLE: PC(14:0/16,17-EpDPE); 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$NAME: PC(14:0/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₆NO₉P
CH$EXACT_MASS: 793.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-11-12-13-16-20-23-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-24-21-18-15-14-17-19-22-25-29-33-42-41(54-42)32-28-9-7-2/h9,15,17-19,24-25,27-29,40-42H,6-8,10-14,16,20-23,26,30-39H2,1-5H3/b18-15-,19-17-,27-24-,28-9-,29-25-
CH$LINK: INCHIKEY XSMHNBNTCRXBRA-VKRSXDJLSA-N
CH$LINK: PUBCHEM CID:134779680

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$FOCUSED_ION: PRECURSOR_M/Z 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-004i-0031000900-764b3feb82782fa5996b
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  133.0972 7 25
  168.0315 7 25
  168.0407 7 25
  168.0443 10 36
  175.1507 7 25
  193.1277 7 25
  201.1587 7 25
  201.1607 7 25
  201.1647 7 25
  224.0589 7 25
  224.0674 10 36
  224.0716 7 25
  226.5028 10 36
  227.1829 14 50
  227.185 17 61
  227.1871 24 87
  227.1893 41 148
  227.1914 75 270
  227.1935 88 317
  227.1956 133 480
  227.1978 112 404
  227.1999 129 465
  227.202 139 501
  227.2041 136 490
  227.2063 150 541
  227.2084 109 393
  227.2105 58 209
  227.2126 65 234
  227.2148 31 112
  227.2169 37 133
  227.219 14 50
  227.2212 20 72
  227.2233 14 50
  227.2254 14 50
  227.2297 7 25
  233.1422 10 36
  233.1486 10 36
  233.1508 7 25
  233.1529 14 50
  233.1551 10 36
  233.1594 7 25
  233.1637 7 25
  245.1419 7 25
  245.153 7 25
  245.164 7 25
  253.2065 7 25
  253.2133 7 25
  253.2178 7 25
  255.238 7 25
  274.1458 7 25
  274.1481 7 25
  274.1574 7 25
  274.1621 14 50
  274.1644 7 25
  281.2204 7 25
  281.2228 10 36
  281.2251 10 36
  281.2275 10 36
  281.2299 17 61
  281.2346 24 87
  281.2393 7 25
  281.2488 7 25
  281.2512 7 25
  281.2535 10 36
  282.2293 7 25
  283.2614 7 25
  283.2661 7 25
  283.2685 10 36
  299.2269 7 25
  299.2318 7 25
  299.2366 7 25
  299.2391 7 25
  317.2088 7 25
  317.2113 7 25
  317.2138 7 25
  325.2097 10 36
  325.2148 14 50
  325.2199 7 25
  325.2224 10 36
  325.2351 7 25
  343.2048 7 25
  343.2074 14 50
  343.21 7 25
  343.2126 14 50
  343.2152 37 133
  343.2179 41 148
  343.2205 54 195
  343.2231 41 148
  343.2257 27 97
  343.2283 34 123
  343.2309 14 50
  343.2336 44 159
  343.2361 24 87
  343.2388 24 87
  343.2414 24 87
  343.244 10 36
  343.2519 14 50
  343.2545 10 36
  378.2465 7 25
  434.255 7 25
  434.2697 7 25
  434.2932 7 25
  452.2589 10 36
  452.2649 10 36
  452.2679 10 36
  452.2709 24 87
  452.2739 27 97
  452.2769 14 50
  452.2829 14 50
  452.2859 7 25
  452.2889 7 25
  452.2919 24 87
  452.2949 10 36
  478.2718 7 25
  550.2794 10 36
  550.2859 7 25
  550.2892 7 25
  550.3224 7 25
  568.2808 7 25
  568.301 7 25
  568.3044 7 25
  568.3077 14 50
  568.3212 17 61
  568.3246 10 36
  568.3515 7 25
  765.4912 10 36
  765.5029 7 25
  765.5225 7 25
  776.0599 7 25
  778.424 7 25
  778.4319 10 36
  778.4398 7 25
  778.4476 24 87
  778.4516 24 87
  778.4555 55 198
  778.4595 58 209
  778.4634 100 361
  778.4673 75 270
  778.4713 114 411
  778.4752 134 483
  778.4791 131 472
  778.4831 156 563
  778.487 139 501
  778.491 227 819
  778.4949 223 804
  778.4988 206 743
  778.5027 241 869
  778.5067 213 768
  778.5106 219 790
  778.5146 188 678
  778.5185 277 999
  778.5225 218 786
  778.5264 179 646
  778.5303 162 584
  778.5342 111 400
  778.5382 138 498
  778.5421 96 346
  778.5461 82 296
  778.55 48 173
  778.554 37 133
  778.5579 37 133
  778.5618 37 133
  778.5657 24 87
  778.5697 24 87
  778.5736 17 61
  778.5776 10 36
  778.5854 10 36
  778.5933 10 36
  778.6051 7 25
  779.4755 7 25
  779.4873 10 36
  779.4912 7 25
  779.5109 7 25
  779.5188 7 25
  779.5267 7 25
  779.5306 7 25
  779.5424 7 25
  793.4789 7 25
  852.4772 10 36
  852.4854 10 36
  852.4896 7 25
  852.4978 14 50
  852.5019 7 25
  852.506 7 25
  852.5101 14 50
  852.5143 17 61
  852.5184 24 87
  852.5225 24 87
  852.5266 10 36
  852.5308 24 87
  852.5349 41 148
  852.539 17 61
  852.5431 17 61
  852.5472 10 36
  852.5513 20 72
  852.5555 17 61
  852.5596 17 61
  852.5637 24 87
  852.5678 14 50
  852.572 7 25
  852.576 7 25
  852.5802 14 50
  852.5843 14 50
  852.5925 7 25
  852.6172 7 25
  853.5322 7 25
//