ACCESSION: MSBNK-RIKEN_IMS-LQA00197
RECORD_TITLE: PE(16:1/13-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$NAME: PE(16:1/13-HODE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₃₉H₇₂NO₉P
CH$EXACT_MASS: 729.494467
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C39H72NO9P/c1-3-5-7-8-9-10-11-12-13-16-19-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-20-17-14-15-18-21-25-29-36(41)28-24-6-4-2/h10-11,18,21,25,29,36-37,41H,3-9,12-17,19-20,22-24,26-28,30-35,40H2,1-2H3,(H,44,45)/b11-10-,21-18-,29-25+
CH$LINK: INCHIKEY OGMSPCSYRLGBIK-CDWHNJLCSA-N
CH$LINK: PUBCHEM CID:134755028

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$FOCUSED_ION: PRECURSOR_M/Z 728.4871934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udj-0090000500-f89992120868c43d5e76
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  140.0088 20 43
  195.1225 20 43
  195.1324 31 67
  195.1363 71 154
  195.1383 31 67
  195.1402 20 43
  195.1442 20 43
  195.1481 20 43
  195.1521 31 67
  196.0322 51 111
  227.1955 21 46
  247.1699 21 46
  252.1997 21 46
  252.4261 21 46
  252.4328 21 46
  252.8949 21 46
  253.1979 31 67
  253.2001 124 269
  253.2023 72 156
  253.2046 135 293
  253.2068 189 410
  253.2091 271 589
  253.2113 324 704
  253.2136 326 708
  253.2158 336 730
  253.2181 430 934
  253.2203 346 751
  253.2226 284 617
  253.2248 294 638
  253.2271 220 478
  253.2293 84 182
  253.2315 94 204
  253.2338 42 91
  253.236 21 46
  253.2383 32 69
  253.2405 32 69
  253.2428 21 46
  253.2899 21 46
  254.2205 20 43
  255.2338 20 43
  277.2036 20 43
  277.2107 41 89
  277.213 20 43
  277.2154 31 67
  277.2177 31 67
  277.2201 41 89
  277.2224 31 67
  277.2248 31 67
  277.2271 41 89
  277.2295 31 67
  277.2342 21 46
  279.2324 21 46
  283.2645 20 43
  293.1982 21 46
  293.2103 20 43
  294.3082 21 46
  294.9912 21 46
  295.2021 20 43
  295.2046 21 46
  295.207 41 89
  295.2094 52 113
  295.2118 73 159
  295.2143 176 382
  295.2167 168 365
  295.2191 157 341
  295.2215 356 773
  295.2239 345 749
  295.2264 460 999
  295.2288 251 545
  295.2312 344 747
  295.2336 282 612
  295.2361 210 456
  295.2385 125 271
  295.2409 73 159
  295.2433 73 159
  295.2458 83 180
  295.2482 42 91
  295.2506 31 67
  295.2531 21 46
  295.2555 21 46
  450.2486 20 43
  450.2606 20 43
  450.2665 20 43
  474.2516 20 43
  492.2567 31 67
  492.2755 20 43
  492.2818 31 67
  492.2849 20 43
  492.2911 20 43
  726.2076 21 46
  728.4147 20 43
  728.4376 20 43
  728.4413 72 156
  728.4452 51 111
  728.449 93 202
  728.4528 123 267
  728.4566 114 248
  728.4604 189 410
  728.4642 51 111
  728.468 250 543
  728.4718 240 521
  728.4756 198 430
  728.4794 272 591
  728.4833 274 595
  728.4871 274 595
  728.4908 275 597
  728.4947 306 665
  728.4985 282 612
  728.5023 116 252
  728.5061 189 410
  728.5099 156 339
  728.5137 199 432
  728.5175 178 387
  728.5214 73 159
  728.5251 105 228
  728.5289 62 135
  728.5328 52 113
  728.5366 20 43
  728.5404 31 67
  728.5442 61 132
  728.548 20 43
  728.5556 20 43
  728.8908 20 43
  729.4623 20 43
//