ACCESSION: MSBNK-RIKEN_IMS-LQA00095
RECORD_TITLE: PC(16:1/8,9-EET); 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$NAME: PC(16:1/8,9-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₇₈NO₉P
CH$EXACT_MASS: 795.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H78NO9P/c1-6-8-10-12-14-16-17-18-19-21-23-25-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-26-29-33-42-41(54-42)32-28-24-22-20-15-13-11-9-7-2/h15-17,20,24,26,28-29,40-42H,6-14,18-19,21-23,25,27,30-39H2,1-5H3/b17-16-,20-15-,28-24-,29-26-
CH$LINK: INCHIKEY RNERQXKOKMIIND-TUQFDMJXSA-N
CH$LINK: PUBCHEM CID:134764408

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$FOCUSED_ION: PRECURSOR_M/Z 854.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-001i-0032000900-35bc909bcd6148501efc
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  127.08 10 44
  155.0677 10 44
  155.0747 10 44
  167.0668 7 31
  168.0403 7 31
  179.1408 7 31
  179.1465 7 31
  203.1745 7 31
  224.0649 10 44
  224.067 10 44
  224.0691 14 61
  253.1972 14 61
  253.1994 27 118
  253.2017 24 105
  253.2039 20 88
  253.2062 41 180
  253.2084 78 342
  253.2107 71 311
  253.2129 116 508
  253.2152 105 460
  253.2174 139 609
  253.2197 133 583
  253.2219 109 478
  253.2241 95 416
  253.2264 65 285
  253.2286 17 74
  253.2309 27 118
  253.2331 10 44
  253.2354 7 31
  253.2376 20 88
  253.2421 7 31
  253.2444 7 31
  257.2207 14 61
  257.2252 7 31
  257.2297 17 74
  257.232 10 44
  257.2365 10 44
  257.2388 10 44
  281.2461 7 31
  301.2019 7 31
  301.2043 10 44
  301.2068 7 31
  301.2093 7 31
  301.2117 17 74
  301.2141 7 31
  301.2166 17 74
  301.2191 14 61
  301.2239 17 74
  301.2264 10 44
  301.2313 7 31
  301.2337 7 31
  318.2397 7 31
  319.2044 10 44
  319.2069 24 105
  319.2095 14 61
  319.212 48 210
  319.2145 27 118
  319.217 37 162
  319.2195 61 267
  319.222 54 237
  319.2246 51 223
  319.2271 58 254
  319.2296 78 342
  319.2321 54 237
  319.2347 61 267
  319.2372 48 210
  319.2397 27 118
  319.2422 20 88
  319.2448 10 44
  319.2473 7 31
  319.2498 10 44
  389.1994 7 31
  441.6307 7 31
  455.2161 7 31
  460.2695 7 31
  460.2726 7 31
  460.2756 7 31
  460.2816 7 31
  478.2717 7 31
  478.2809 14 61
  478.284 14 61
  478.2871 17 74
  478.2933 27 118
  478.2964 7 31
  478.2994 10 44
  478.3025 24 105
  478.3056 10 44
  478.3118 7 31
  478.318 7 31
  478.3427 7 31
  526.2888 10 44
  544.2883 7 31
  544.3015 7 31
  544.3048 7 31
  544.3245 7 31
  769.5256 7 31
  780.4491 7 31
  780.4531 14 61
  780.457 7 31
  780.4609 21 92
  780.4648 7 31
  780.4688 27 118
  780.4728 54 237
  780.4767 51 223
  780.4807 85 372
  780.4846 65 285
  780.4885 68 298
  780.4924 117 513
  780.4964 169 740
  780.5004 176 771
  780.5043 228 999
  780.5082 180 789
  780.5121 166 727
  780.5161 173 758
  780.52 177 776
  780.524 187 819
  780.528 159 697
  780.5319 187 819
  780.5358 177 776
  780.5397 159 697
  780.5437 176 771
  780.5477 131 574
  780.5516 109 478
  780.5555 92 403
  780.5594 65 285
  780.5634 58 254
  780.5674 48 210
  780.5713 17 74
  780.5753 24 105
  780.5792 20 88
  780.5831 10 44
  780.591 14 61
  780.6068 7 31
  781.5098 14 61
  781.5374 17 74
  854.4974 7 31
  854.514 14 61
  854.5181 17 74
  854.5222 7 31
  854.5264 14 61
  854.5305 17 74
  854.5387 14 61
  854.5428 14 61
  854.5469 14 61
  854.5511 14 61
  854.5552 10 44
  854.5593 24 105
  854.5635 27 118
  854.5676 31 136
  854.5717 24 105
  854.5758 14 61
  854.58 14 61
  854.5841 27 118
  854.5923 7 31
  854.5964 7 31
  854.6006 10 44
  854.6047 7 31
  854.6295 7 31
  855.5289 7 31
//