ACCESSION: MSBNK-RIKEN_IMS-LQA00111
RECORD_TITLE: PC(17:1/18-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$NAME: PC(17:1/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₈₀NO₉P
CH$EXACT_MASS: 809.557067
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C45H80NO9P/c1-6-8-9-10-11-12-13-14-18-21-24-27-30-33-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-42(47)7-2/h13-14,16-17,19-20,25-26,28-29,42-43,47H,6-12,15,18,21-24,27,30-41H2,1-5H3/b14-13-,19-16-,20-17-,28-25-,29-26-
CH$LINK: INCHIKEY ZHDKYJFFCKIYGN-ICXKTEMNSA-N
CH$LINK: PUBCHEM CID:134784088

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$FOCUSED_ION: PRECURSOR_M/Z 868.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0013000900-c3702973b04a7418fad9
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  217.2007 20 87
  261.1772 20 87
  261.1817 41 179
  261.1863 31 135
  267.2179 20 87
  267.2225 31 135
  267.2248 31 135
  267.2271 41 179
  267.2294 61 266
  267.2318 41 179
  267.234 61 266
  267.2364 61 266
  267.2386 41 179
  267.241 20 87
  267.2433 20 87
  267.2456 31 135
  267.2479 31 135
  267.2548 20 87
  301.2086 31 135
  301.2159 20 87
  301.2282 20 87
  301.2355 20 87
  319.2037 31 135
  319.2088 31 135
  319.2113 61 266
  319.2138 51 222
  319.2163 82 358
  319.2189 71 310
  319.2214 82 358
  319.2239 112 489
  319.2264 61 266
  319.2289 122 532
  319.2315 112 489
  319.234 61 266
  319.2365 71 310
  319.239 51 222
  319.2415 41 179
  319.2441 20 87
  319.2466 20 87
  492.2918 20 87
  492.3075 20 87
  492.3106 31 135
  492.3387 20 87
  792.0562 21 92
  794.4724 41 179
  794.4843 52 227
  794.4922 41 179
  794.4962 41 179
  794.5002 31 135
  794.5042 82 358
  794.5082 174 759
  794.5121 124 541
  794.5161 103 449
  794.5201 103 449
  794.524 103 449
  794.5281 198 864
  794.532 229 999
  794.536 135 589
  794.54 208 907
  794.5439 156 681
  794.5479 178 777
  794.5519 186 811
  794.5559 177 772
  794.5599 186 811
  794.5638 114 497
  794.5678 103 449
  794.5718 123 537
  794.5758 62 270
  794.5798 71 310
  794.5837 20 87
  794.5877 41 179
  794.5917 51 222
  794.5956 20 87
  794.6116 20 87
  794.6155 20 87
  795.5187 20 87
  795.5346 31 135
  795.5465 20 87
  868.4943 20 87
  868.5483 41 179
  868.5525 31 135
  868.5609 31 135
  868.5733 20 87
  868.5858 31 135
  868.6232 20 87
//