ACCESSION: MSBNK-RIKEN_IMS-LQA00162
RECORD_TITLE: PC(18:2/17,18-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$NAME: PC(18:2/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₇₈NO₉P
CH$EXACT_MASS: 820.104
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H78NO9P/c1-6-8-9-10-11-12-13-14-15-18-21-24-27-30-33-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-34-31-28-25-22-19-16-17-20-23-26-29-32-35-44-43(7-2)56-44/h11-12,14-16,19-20,23,25,28-29,32,42-44H,6-10,13,17-18,21-22,24,26-27,30-31,33-41H2,1-5H3/b12-11-,15-14-,19-16-,23-20-,28-25-,32-29-
CH$LINK: INCHIKEY JSUVBCHGXNXVAR-WTYYGTQTSA-N
CH$LINK: PUBCHEM CID:134742247

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$SPLASH: splash10-0udi-0031000090-23a6ae6a5779236f892d
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  215.1785 7 71
  255.2082 10 101
  255.2127 7 71
  255.215 7 71
  255.2172 7 71
  255.2217 10 101
  255.2263 7 71
  259.1681 10 101
  259.1703 10 101
  259.1726 7 71
  259.1749 14 141
  279.2123 7 71
  279.2146 14 141
  279.217 17 172
  279.2193 37 373
  279.2217 31 313
  279.2241 34 343
  279.2264 31 313
  279.2288 51 515
  279.2311 58 585
  279.2335 51 515
  279.2358 41 414
  279.2382 37 373
  279.2406 31 313
  279.2429 27 272
  279.2453 10 101
  279.2523 10 101
  279.2547 7 71
  299.1873 7 71
  299.1971 7 71
  299.1995 7 71
  299.2019 10 101
  299.2044 7 71
  299.2093 10 101
  317.1881 7 71
  317.1932 14 141
  317.1957 7 71
  317.1982 17 172
  317.2007 17 172
  317.2032 20 202
  317.2057 14 141
  317.2083 37 373
  317.2108 24 242
  317.2133 34 343
  317.2158 27 272
  317.2183 10 101
  317.2208 10 101
  317.2233 14 141
  317.2258 20 202
  317.2309 14 141
  317.2334 10 101
  486.284 7 71
  504.2887 7 71
  504.2918 7 71
  504.295 7 71
  504.2982 7 71
  504.3045 7 71
  504.3172 14 141
  504.3204 10 101
  504.333 10 101
  804.4576 7 71
  804.4616 7 71
  804.4656 10 101
  804.4696 14 141
  804.4736 17 172
  804.4777 20 202
  804.4816 37 373
  804.4857 65 656
  804.4896 37 373
  804.4937 51 515
  804.4976 58 585
  804.5016 61 616
  804.5057 65 656
  804.5096 61 616
  804.5137 71 716
  804.5176 65 656
  804.5217 88 888
  804.5256 99 999
  804.5297 82 827
  804.5336 68 686
  804.5377 82 827
  804.5417 44 444
  804.5457 48 484
  804.5497 58 585
  804.5536 54 545
  804.5577 24 242
  804.5617 31 313
  804.5657 24 242
  804.5697 34 343
  804.5737 14 141
  804.5777 10 101
  804.5817 7 71
  804.5897 10 101
  878.5062 7 71
  878.5104 7 71
  878.5145 10 101
  878.5271 10 101
  878.5355 10 101
  878.5438 10 101
  878.548 7 71
  878.5522 10 101
  878.5564 14 141
  878.5605 24 242
  878.5689 14 141
  878.5731 10 101
  878.5815 14 141
  878.5856 14 141
  878.5898 17 172
  878.594 7 71
  878.5982 7 71
  878.6024 7 71
  878.6066 7 71
  878.6233 7 71
  878.64 7 71
  878.6777 7 71
  879.552 7 71
//