ACCESSION: MSBNK-RIKEN_IMS-LQA00100
RECORD_TITLE: PC(16:1e/12-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$NAME: PC(16:1e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₀NO₈P
CH$EXACT_MASS: 781.562152
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-15-16-17-18-19-22-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-24-21-20-23-27-31-35-42(46)34-30-26-13-11-9-7-2/h21,23-24,26-27,30-31,33,35,38,42-43,46H,6-20,22,25,28-29,32,34,36-37,39-41H2,1-5H3/b24-21-,27-23-,30-26-,35-31+,38-33-
CH$LINK: INCHIKEY AWTRUGRGNHSWJM-JJAWTPFCSA-N
CH$LINK: PUBCHEM CID:134719818

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$FOCUSED_ION: PRECURSOR_M/Z 840.576008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0003100900-67ca67463020a3c6cdc7
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  163.1102 31 45
  163.1156 20 29
  168.0357 20 29
  179.0984 31 45
  179.1003 31 45
  179.1022 31 45
  179.1041 61 88
  179.1059 61 88
  179.1078 61 88
  179.1097 92 132
  179.1116 41 59
  179.1192 20 29
  208.1045 20 29
  208.1065 20 29
  208.1207 20 29
  257.2175 31 45
  257.2198 31 45
  257.2266 51 73
  257.2289 20 29
  257.2311 41 59
  257.2356 20 29
  281.2429 20 29
  281.25 20 29
  301.1986 20 29
  301.2035 31 45
  301.206 41 59
  301.2084 20 29
  301.2109 20 29
  301.2133 41 59
  301.2158 51 73
  301.2182 20 29
  301.2207 41 59
  301.2231 51 73
  301.2256 31 45
  301.228 41 59
  318.473 21 30
  319.0448 21 30
  319.2036 72 103
  319.2061 42 60
  319.2086 31 45
  319.2112 135 194
  319.2137 125 180
  319.2162 240 345
  319.2188 271 390
  319.2213 323 464
  319.2238 230 331
  319.2263 322 463
  319.2288 209 300
  319.2314 217 312
  319.2339 198 285
  319.2364 249 358
  319.2389 176 253
  319.2414 92 132
  319.244 62 89
  319.2465 72 103
  319.249 61 88
  319.254 21 30
  319.2566 31 45
  319.2591 31 45
  319.2616 20 29
  333.237 20 29
  375.2303 41 59
  375.233 20 29
  375.2357 20 29
  375.2412 20 29
  446.2857 20 29
  446.2946 31 45
  446.2976 20 29
  446.3006 31 45
  446.3065 41 59
  446.3155 20 29
  446.3185 20 29
  446.3304 20 29
  464.2825 20 29
  464.2916 20 29
  464.2946 41 59
  464.2977 41 59
  464.3007 61 88
  464.3037 82 118
  464.3068 41 59
  464.3098 82 118
  464.3129 102 147
  464.3159 112 161
  464.3189 61 88
  464.322 71 102
  464.325 102 147
  464.3281 31 45
  464.3311 31 45
  464.3372 61 88
  464.3402 31 45
  573.3843 20 29
  695.4432 20 29
  695.4656 20 29
  695.4693 20 29
  695.473 20 29
  695.4842 61 88
  703.5411 20 29
  765.152 21 30
  766.46 21 30
  766.4678 21 30
  766.4717 41 59
  766.4756 83 119
  766.4796 62 89
  766.4835 83 119
  766.4874 63 91
  766.4913 84 121
  766.4952 33 47
  766.4991 138 198
  766.503 176 253
  766.5069 140 201
  766.5108 229 329
  766.5147 197 283
  766.5186 318 457
  766.5225 460 661
  766.5264 429 617
  766.5303 450 647
  766.5342 626 900
  766.5381 562 808
  766.5421 695 999
  766.546 496 713
  766.5499 616 885
  766.5538 572 822
  766.5577 539 775
  766.5616 518 745
  766.5655 562 808
  766.5694 375 539
  766.5733 253 364
  766.5772 298 428
  766.5811 241 346
  766.585 143 206
  766.5889 109 157
  766.5928 77 111
  766.5967 143 206
  766.6006 44 63
  766.6046 33 47
  766.6085 33 47
  766.6124 11 16
  766.6358 21 30
  767.5034 21 30
  767.5229 20 29
  767.5659 20 29
  767.5815 20 29
  780.5556 20 29
  781.5059 20 29
  781.5099 20 29
  793.5589 20 29
  840.5237 31 45
  840.5278 20 29
  840.5319 20 29
  840.5482 20 29
  840.5523 41 59
  840.5605 41 59
  840.5687 31 45
  840.5728 31 45
  840.5768 41 59
  840.5809 31 45
  840.5891 51 73
  840.5973 20 29
  840.6014 51 73
  840.6055 41 59
  840.6137 31 45
  840.6219 41 59
  840.6301 31 45
  840.6423 20 29
//