ACCESSION: MSBNK-RIKEN_IMS-LQA00156
RECORD_TITLE: PC(18:1e/8-HEPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:1e/8-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 808.137
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h9,11,15,17,26,28-29,32-33,35-36,40,44-45,48H,6-8,10,12-14,16,18-25,27,30-31,34,37-39,41-43H2,1-5H3/b11-9-,17-15-,28-26-,33-29-,36-32+,40-35-
CH$LINK: INCHIKEY CPHSPOUQKLVKAX-NIPXIKOBSA-N
CH$LINK: PUBCHEM CID:134724702

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0000000910-b0a7b1d9a366ad0487d8
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  155.0693 20 164
  255.2171 20 164
  255.2261 20 164
  299.1945 20 164
  299.2042 31 254
  299.2067 20 164
  317.2056 31 254
  317.2106 31 254
  317.2181 41 336
  317.2206 31 254
  492.3325 20 164
  492.3544 31 254
  792.5004 20 164
  792.5043 20 164
  792.5083 20 164
  792.5162 20 164
  792.5242 92 753
  792.5281 51 418
  792.5321 71 581
  792.5361 102 835
  792.5401 92 753
  792.5441 41 336
  792.548 92 753
  792.552 82 671
  792.556 51 418
  792.5599 92 753
  792.5639 92 753
  792.5679 82 671
  792.5718 82 671
  792.5758 61 500
  792.5798 122 999
  792.5837 71 581
  792.5878 41 336
  792.5917 41 336
  792.5957 51 418
  792.5997 61 500
  792.6076 41 336
  807.5297 20 164
  866.5195 20 164
  866.5236 20 164
  866.5278 31 254
  866.5361 20 164
  866.5486 20 164
  866.5693 20 164
  866.5776 20 164
  866.5818 20 164
  866.5859 20 164
  866.5942 31 254
//