ACCESSION: MSBNK-RIKEN_IMS-LQA00122
RECORD_TITLE: PC(18:0e/14,15-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$NAME: PC(18:0e/14,15-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₆NO₈P
CH$EXACT_MASS: 811.609102
CH$SMILES: CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/CC1OC1CCCCC
CH$IUPAC: InChI=1S/C46H86NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-21-24-27-30-34-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-33-29-26-23-20-19-22-25-28-32-36-45-44(55-45)35-31-9-7-2/h19,22-23,26,28,32,43-45H,6-18,20-21,24-25,27,29-31,33-42H2,1-5H3/b22-19-,26-23-,32-28-
CH$LINK: INCHIKEY ZTQBPUQSIUDWFE-XLYAOIRQSA-N
CH$LINK: PUBCHEM CID:134785487

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$FOCUSED_ION: PRECURSOR_M/Z 870.6229582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0002-0002000920-c71254be4121b76efbac
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  141.0155 20 63
  141.0172 20 63
  219.1339 20 63
  219.136 20 63
  219.138 41 129
  219.1401 31 98
  219.1422 41 129
  219.1485 20 63
  241.0065 20 63
  241.0087 20 63
  257.2212 31 98
  257.2235 20 63
  257.2348 31 98
  283.2734 20 63
  301.1999 20 63
  301.2048 20 63
  301.2072 20 63
  301.2097 61 192
  301.2146 20 63
  301.2195 41 129
  301.2244 20 63
  301.2268 20 63
  301.2318 20 63
  301.2366 20 63
  305.2416 20 63
  319.2124 51 161
  319.2149 41 129
  319.2174 71 224
  319.22 102 321
  319.2225 51 161
  319.225 133 419
  319.2275 82 258
  319.23 112 353
  319.2326 112 353
  319.2351 61 192
  319.2376 71 224
  319.2401 31 98
  319.2426 41 129
  319.2452 20 63
  403.2561 31 98
  403.2731 20 63
  476.3512 41 129
  494.3326 20 63
  494.3452 41 129
  494.3515 41 129
  494.3546 20 63
  494.3578 20 63
  494.3609 61 192
  494.364 31 98
  494.3672 51 161
  494.3703 51 161
  494.3734 51 161
  494.3766 41 129
  494.3797 31 98
  557.3083 21 66
  712.4984 21 66
  741.5475 21 66
  763.5399 21 66
  796.5375 20 63
  796.5415 82 258
  796.5455 103 325
  796.5495 83 262
  796.5535 146 460
  796.5574 136 429
  796.5615 241 759
  796.5654 179 564
  796.5694 199 627
  796.5734 253 797
  796.5774 284 895
  796.5814 285 898
  796.5853 296 933
  796.5893 275 867
  796.5933 243 766
  796.5973 317 999
  796.6013 191 602
  796.6052 275 867
  796.6093 233 734
  796.6132 244 769
  796.6172 233 734
  796.6212 127 400
  796.6252 105 331
  796.6292 104 328
  796.6331 127 400
  796.6371 52 164
  796.6411 42 132
  796.6451 31 98
  796.657 31 98
  797.5892 20 63
  797.629 20 63
  870.5242 20 63
  870.5283 20 63
  870.5325 31 98
  870.5408 51 161
  870.5491 20 63
  870.5533 20 63
  870.5575 31 98
  870.5616 31 98
  870.5658 31 98
  870.5699 20 63
  870.5742 41 129
  870.5783 20 63
  870.5825 20 63
  870.5866 31 98
  870.5908 31 98
  870.5991 20 63
  870.6033 31 98
  870.6116 31 98
  870.6199 51 161
  870.6241 20 63
  870.6282 51 161
  870.6324 20 63
  870.6366 61 192
  870.6407 20 63
  870.6449 31 98
  870.6699 31 98
  870.674 41 129
  870.6824 20 63
  871.5236 20 63
  871.5319 20 63
  871.5361 31 98
  871.5486 31 98
  871.5527 31 98
  871.5569 61 192
  871.5611 20 63
  871.5652 20 63
  871.5694 51 161
  871.5735 51 161
  871.5778 20 63
  871.5819 20 63
  871.5861 61 192
  871.5902 61 192
  871.5944 20 63
  871.5986 41 129
  871.6027 20 63
  871.611 20 63
  871.6152 20 63
//