ACCESSION: MSBNK-RIKEN_IMS-LQA00165
RECORD_TITLE: PC(18:2/8,9-EpETE); 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$NAME: PC(18:2/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 820.104
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-28-31-35-44-43(56-44)34-30-26-24-22-15-13-11-9-7-2/h9,11,14-16,18-19,22,26,28,30-31,42-44H,6-8,10,12-13,17,20-21,23-25,27,29,32-41H2,1-5H3/b11-9-,16-14-,19-18-,22-15-,30-26-,31-28-
CH$LINK: INCHIKEY VKLCFLBMMDKXSY-BPEZJWSISA-N
CH$LINK: PUBCHEM CID:134773369

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$FOCUSED_ION: PRECURSOR_M/Z 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0021000090-0592194e03aa5e30a4b4
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  155.0723 10 70
  167.068 10 70
  224.0621 10 70
  255.2054 10 70
  255.2076 10 70
  255.2166 10 70
  255.2279 10 70
  279.2141 10 70
  279.2211 20 140
  279.2235 36 251
  279.2258 41 286
  279.2282 36 251
  279.2306 36 251
  279.2329 36 251
  279.2353 82 573
  279.2376 46 321
  279.24 46 321
  279.2423 15 105
  279.2447 15 105
  279.2471 15 105
  279.2518 25 175
  279.2542 10 70
  299.1843 10 70
  317.1926 20 140
  317.2027 25 175
  317.2052 51 356
  317.2077 20 140
  317.2102 31 217
  317.2127 25 175
  317.2153 36 251
  317.2178 46 321
  317.2203 20 140
  317.2228 20 140
  317.2253 36 251
  317.2278 10 70
  317.2303 10 70
  317.2429 10 70
  504.2631 10 70
  504.2916 10 70
  504.2947 10 70
  504.3106 10 70
  504.3138 15 105
  504.3264 20 140
  504.3296 15 105
  804.4579 15 105
  804.4619 10 70
  804.4659 25 175
  804.4739 25 175
  804.4779 36 251
  804.4819 41 286
  804.4859 36 251
  804.4899 66 461
  804.4939 41 286
  804.4979 71 496
  804.5019 71 496
  804.5059 87 608
  804.5099 102 713
  804.5139 66 461
  804.5179 112 782
  804.5219 82 573
  804.5259 107 748
  804.5299 112 782
  804.5339 102 713
  804.5379 143 999
  804.5419 97 678
  804.546 82 573
  804.5499 66 461
  804.554 92 643
  804.5579 20 140
  804.562 46 321
  804.566 71 496
  804.5699 15 105
  804.574 15 105
  804.5779 15 105
  804.582 10 70
  804.5939 10 70
  804.602 10 70
  878.5233 10 70
  878.5317 10 70
  878.54 15 105
  878.5484 10 70
  878.5568 15 105
  878.561 20 140
  878.5693 15 105
  878.5735 20 140
  878.5986 10 70
//