ACCESSION: MSBNK-RIKEN_IMS-LQA00158
RECORD_TITLE: PC(18:2/11,12-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$NAME: PC(18:2/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 820.104
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-25-22-23-27-31-35-44-43(56-44)34-30-26-13-11-9-7-2/h9,11,14-15,17-18,22,25-27,30-31,42-44H,6-8,10,12-13,16,19-21,23-24,28-29,32-41H2,1-5H3/b11-9-,15-14-,18-17-,25-22-,30-26-,31-27-
CH$LINK: INCHIKEY JUVMJWRCAAPENW-QINFLXBLSA-N
CH$LINK: PUBCHEM CID:134742476

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$SPLASH: splash10-0udi-0021000090-6ea6db9de7402e644566
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  167.1013 10 51
  167.1031 15 77
  167.1049 15 77
  167.1068 10 51
  167.1086 15 77
  167.1104 15 77
  167.1122 10 51
  168.0383 10 51
  179.1048 10 51
  179.1067 10 51
  179.1086 15 77
  195.0969 10 51
  207.0968 10 51
  208.101 15 77
  208.1051 10 51
  208.1153 10 51
  224.0625 10 51
  224.0668 10 51
  255.2013 10 51
  255.2216 10 51
  279.2144 15 77
  279.2168 31 159
  279.2191 20 102
  279.2215 25 128
  279.2239 46 236
  279.2262 82 420
  279.2286 36 184
  279.2309 51 261
  279.2333 61 313
  279.2357 51 261
  279.238 61 313
  279.2404 31 159
  279.2427 41 210
  279.2451 31 159
  279.2474 20 102
  279.2498 15 77
  279.2569 10 51
  317.193 10 51
  317.198 15 77
  317.2005 15 77
  317.203 31 159
  317.2055 31 159
  317.2081 36 184
  317.2106 56 287
  317.2131 46 236
  317.2156 82 420
  317.2181 20 102
  317.2206 41 210
  317.2231 10 51
  317.2256 25 128
  317.2307 10 51
  486.2994 10 51
  504.2885 15 77
  504.2948 10 51
  504.3012 15 77
  504.3043 10 51
  504.3075 15 77
  504.3107 10 51
  504.317 15 77
  504.3202 41 210
  504.3234 15 77
  504.3297 10 51
  504.3329 10 51
  524.2668 10 51
  542.278 10 51
  793.4779 10 51
  804.4495 20 102
  804.4534 10 51
  804.4575 25 128
  804.4655 20 102
  804.4695 15 77
  804.4734 46 236
  804.4775 56 287
  804.4815 15 77
  804.4855 77 394
  804.4895 87 446
  804.4935 77 394
  804.4975 87 446
  804.5015 87 446
  804.5055 154 789
  804.5095 195 999
  804.5135 154 789
  804.5175 123 630
  804.5215 139 712
  804.5255 154 789
  804.5295 154 789
  804.5335 133 681
  804.5375 103 528
  804.5415 108 553
  804.5455 123 630
  804.5495 108 553
  804.5535 82 420
  804.5575 61 313
  804.5615 51 261
  804.5655 51 261
  804.5695 31 159
  804.5735 31 159
  804.5775 20 102
  804.5815 10 51
  804.5855 15 77
  804.6016 15 77
  805.5344 10 51
  805.5464 15 77
  805.5704 10 51
  878.481 10 51
  878.4893 15 77
  878.4977 10 51
  878.5018 10 51
  878.5186 10 51
  878.5228 20 102
  878.527 20 102
  878.5353 25 128
  878.5395 10 51
  878.5437 25 128
  878.5479 25 128
  878.5521 25 128
  878.5562 41 210
  878.5604 25 128
  878.5688 10 51
  878.5729 31 159
  878.5813 31 159
  878.5855 41 210
  878.5897 25 128
  878.5939 25 128
  878.598 10 51
//