ACCESSION: MSBNK-RIKEN_IMS-LQA00107
RECORD_TITLE: PC(17:0/12-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$NAME: PC(17:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₂NO₉P
CH$EXACT_MASS: 811.572717
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C45H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h22-23,25-27,30-31,35,42-43,47H,6-21,24,28-29,32-34,36-41H2,1-5H3/b25-22-,27-23-,30-26-,35-31+
CH$LINK: INCHIKEY DAPANYCUJPRPTN-APQDLLIVSA-N
CH$LINK: PUBCHEM CID:134725961

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$FOCUSED_ION: PRECURSOR_M/Z 870.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0002-0011000920-e3d2e50140346960d17f
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  179.1049 31 78
  179.1124 20 51
  208.1093 20 51
  224.0648 20 51
  269.2381 41 104
  269.2404 31 78
  269.2428 31 78
  269.2451 61 154
  269.2474 61 154
  269.2497 71 180
  269.252 82 207
  269.2544 71 180
  269.2567 61 154
  269.259 20 51
  269.2613 20 51
  301.2092 20 51
  301.219 20 51
  319.2069 20 51
  319.2119 31 78
  319.2144 61 154
  319.2195 51 129
  319.222 31 78
  319.2245 41 104
  319.2271 51 129
  319.2296 71 180
  319.2321 41 104
  319.2346 51 129
  319.2372 51 129
  319.2397 20 51
  331.278 20 51
  332.2649 20 51
  494.3265 20 51
  494.339 31 78
  494.3422 20 51
  794.04 21 53
  795.5476 20 51
  796.499 20 51
  796.507 41 104
  796.511 20 51
  796.515 92 233
  796.5189 103 260
  796.5229 82 207
  796.5269 187 473
  796.5309 196 496
  796.5349 229 579
  796.5388 198 501
  796.5428 114 288
  796.5468 145 367
  796.5508 176 445
  796.5547 51 129
  796.5587 395 999
  796.5627 176 445
  796.5667 216 546
  796.5707 280 708
  796.5746 93 235
  796.5787 143 362
  796.5826 92 233
  796.5866 62 157
  796.5906 112 283
  796.5946 51 129
  796.5986 31 78
  796.6025 31 78
  796.6065 41 104
  796.6105 20 51
  796.6185 20 51
  796.6265 20 51
  797.5666 20 51
  870.4925 41 104
  870.5008 31 78
  870.5049 20 51
  870.5133 41 104
  870.5175 31 78
  870.5299 41 104
  870.5341 20 51
  870.5383 31 78
  870.5424 31 78
  870.5466 31 78
  870.5507 41 104
  870.5549 41 104
  870.5591 41 104
  870.5632 51 129
  870.5715 51 129
  870.5799 31 78
  870.584 20 51
  870.5924 31 78
  870.6007 20 51
  870.6049 41 104
  870.609 61 154
  870.6132 51 129
  870.6215 20 51
  870.634 20 51
//