ACCESSION: MSBNK-RIKEN_IMS-LQA00068
RECORD_TITLE: PC(16:0e/5,6-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$NAME: PC(16:0e/5,6-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₄H₈₂NO₈P
CH$EXACT_MASS: 783.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC1OC1C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37-49-39-41(40-51-54(47,48)50-38-36-45(3,4)5)52-44(46)35-32-34-43-42(53-43)33-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,28,30,41-43H,6-14,16,18-21,23,25-27,29,31-40H2,1-5H3/b17-15-,24-22-,30-28-
CH$LINK: INCHIKEY QJGSHDSRWAWLNA-ROBKWHOESA-N
CH$LINK: PUBCHEM CID:134761053

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$FOCUSED_ION: PRECURSOR_M/Z 842.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-014i-0001000900-34a3330e2556220a3141
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  191.1757 31 114
  191.1777 20 74
  191.1796 20 74
  191.1816 31 114
  191.1835 20 74
  219.1734 20 74
  281.2561 31 114
  282.258 20 74
  319.2001 20 74
  319.2127 20 74
  319.2152 20 74
  319.2177 71 262
  319.2227 61 225
  319.2253 51 188
  319.2278 61 225
  319.2303 41 151
  319.2328 71 262
  319.2354 20 74
  319.2379 20 74
  319.2404 20 74
  319.2455 20 74
  319.2505 51 188
  377.2379 20 74
  448.3196 20 74
  466.3021 20 74
  466.3112 31 114
  466.3203 41 151
  466.3234 41 151
  466.3264 41 151
  466.3295 31 114
  466.3356 51 188
  466.3386 20 74
  466.3447 20 74
  760.4776 20 74
  760.5243 20 74
  760.5359 21 77
  765.4702 21 77
  768.4907 20 74
  768.5024 20 74
  768.5103 41 151
  768.5142 31 114
  768.5181 93 343
  768.522 113 417
  768.5259 82 302
  768.5298 93 343
  768.5338 165 608
  768.5377 124 457
  768.5416 144 531
  768.5455 217 800
  768.5494 239 881
  768.5533 167 616
  768.5573 271 999
  768.5612 177 652
  768.5651 136 501
  768.569 188 693
  768.5729 251 925
  768.5768 125 461
  768.5807 198 730
  768.5846 188 693
  768.5885 114 420
  768.5924 62 229
  768.5963 72 265
  768.6003 62 229
  768.6042 51 188
  768.6081 41 151
  768.612 41 151
  768.6159 20 74
  768.6276 20 74
  782.4943 20 74
  782.5023 20 74
  809.5475 20 74
  842.515 31 114
  842.5518 20 74
  842.5559 20 74
  842.56 20 74
  842.5682 31 114
  842.5723 20 74
  842.5764 31 114
  842.5887 20 74
  842.5928 41 151
  842.5969 20 74
  842.601 31 114
  842.6133 41 151
  842.6296 20 74
//