ACCESSION: MSBNK-RIKEN_IMS-LQA00137
RECORD_TITLE: PC(18:1/15-HETE); 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$NAME: PC(18:1/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-27-24-21-18-19-22-25-28-32-36-43(48)35-31-9-7-2/h15-16,18-19,24-25,27-28,32,36,43-44,48H,6-14,17,20-23,26,29-31,33-35,37-42H2,1-5H3/b16-15-,19-18-,27-24-,28-25-,36-32+
CH$LINK: INCHIKEY IRVOVWWCBGICKN-MCICTNEWSA-N
CH$LINK: PUBCHEM CID:134739182

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$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0021000090-7bfee029694ac3a5055e
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  168.0385 10 24
  175.1447 20 47
  175.1466 15 35
  175.1485 10 24
  175.1503 31 73
  175.1522 20 47
  198.5712 10 24
  219.1292 10 24
  219.1334 31 73
  219.1355 36 85
  219.1375 26 61
  219.1396 26 61
  219.1438 20 47
  219.1459 10 24
  219.148 26 61
  253.2153 15 35
  257.2186 15 35
  257.2231 20 47
  257.2254 36 85
  257.2276 10 24
  257.2299 41 97
  257.2321 10 24
  257.2412 10 24
  275.24 10 24
  281.225 15 35
  281.2274 10 24
  281.2297 15 35
  281.2321 26 61
  281.2345 51 120
  281.2368 41 97
  281.2392 26 61
  281.2415 107 253
  281.2439 92 217
  281.2463 102 241
  281.2487 148 350
  281.251 117 276
  281.2534 97 229
  281.2557 82 194
  281.2581 77 182
  281.2605 51 120
  281.2628 56 132
  281.2652 41 97
  281.2676 15 35
  281.27 20 47
  281.2747 10 24
  301.1972 15 35
  301.2021 20 47
  301.2046 20 47
  301.207 36 85
  301.2095 36 85
  301.2119 26 61
  301.2144 26 61
  301.2168 26 61
  301.2193 51 120
  301.2217 26 61
  301.2242 10 24
  301.2266 36 85
  301.2291 10 24
  301.2339 20 47
  319.2072 26 61
  319.2097 46 109
  319.2122 15 35
  319.2148 41 97
  319.2173 26 61
  319.2198 77 182
  319.2223 92 217
  319.2249 112 265
  319.2274 97 229
  319.2299 128 302
  319.2324 77 182
  319.2349 56 132
  319.2374 122 288
  319.24 56 132
  319.2425 51 120
  319.245 26 61
  319.2627 10 24
  320.2214 10 24
  347.2684 10 24
  506.307 20 47
  506.3102 26 61
  506.3134 10 24
  506.3165 10 24
  506.3261 36 85
  506.3293 15 35
  506.3324 15 35
  506.3388 26 61
  506.3419 20 47
  737.4669 15 35
  737.4745 15 35
  737.4783 15 35
  737.4822 15 35
  737.486 10 24
  737.4898 10 24
  737.4937 10 24
  805.9894 10 24
  808.4788 20 47
  808.4828 31 73
  808.4869 36 85
  808.4909 21 50
  808.4949 36 85
  808.4989 57 135
  808.5029 78 184
  808.507 47 111
  808.5109 57 135
  808.515 172 406
  808.519 121 286
  808.523 131 309
  808.527 212 501
  808.531 243 574
  808.535 196 463
  808.539 309 730
  808.543 361 853
  808.5471 352 831
  808.5511 332 784
  808.5551 314 742
  808.5591 369 871
  808.5631 423 999
  808.5671 327 772
  808.5711 332 784
  808.5751 283 668
  808.5792 230 543
  808.5832 225 531
  808.5872 214 505
  808.5912 177 418
  808.5952 150 354
  808.5992 107 253
  808.6032 75 177
  808.6072 59 139
  808.6113 63 149
  808.6152 26 61
  808.6193 17 40
  808.6233 32 76
  808.6273 11 26
  808.6393 10 24
  809.5263 10 24
  809.5303 10 24
  809.5624 10 24
  809.5665 20 47
  809.5745 10 24
  809.5825 20 47
  809.5986 10 24
  823.4963 10 24
  823.5409 10 24
  882.5239 10 24
  882.5365 10 24
  882.5449 15 35
  882.5491 10 24
  882.5616 31 73
  882.5659 15 35
  882.5701 46 109
  882.5742 10 24
  882.5784 26 61
  882.5826 31 73
  882.5868 46 109
  882.591 31 73
  882.5952 26 61
  882.5994 31 73
  882.6036 31 73
  882.6078 36 85
  882.6119 31 73
  882.6204 31 73
  882.6245 15 35
  882.6287 26 61
  882.6329 15 35
  882.6371 10 24
  882.6413 15 35
  882.6455 15 35
//