ACCESSION: MSBNK-RIKEN_IMS-LQA00292
RECORD_TITLE: PE(18:2e/8,9-EpETE); 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$NAME: PE(18:2e/8,9-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-27-31-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-30-26-25-29-33-42-41(52-42)32-28-24-22-20-12-10-8-6-4-2/h6,8,12,20-21,23-25,28-29,31,36,40-42H,3-5,7,9-11,13-19,22,26-27,30,32-35,37-39,44H2,1-2H3,(H,46,47)/b8-6-,20-12-,23-21-,28-24-,29-25-,36-31-
CH$LINK: INCHIKEY DUHOAXFTZGPBLU-DYQJQRQRSA-N
CH$LINK: PUBCHEM CID:134728058

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$FOCUSED_ION: PRECURSOR_M/Z 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0223400900-5e17a01111de21453bd4
PK$NUM_PEAK: 401
PK$PEAK: m/z int. rel.int.
  78.9575 31 26
  78.95876 20 17
  78.96127 41 34
  78.96252 41 34
  93.06912 20 17
  95.08772 20 17
  109.0655 20 17
  121.0575 20 17
  121.0652 20 17
  121.0683 20 17
  121.0994 20 17
  123.0778 31 26
  123.0794 41 34
  123.0809 41 34
  123.0825 51 43
  123.0841 61 51
  123.0856 41 34
  123.0872 20 17
  123.0888 20 17
  125.0943 20 17
  127.0684 20 17
  127.07 51 43
  127.0715 71 60
  127.0731 51 43
  127.0747 71 60
  127.0763 112 94
  127.0779 82 69
  127.0795 20 17
  127.0811 51 43
  127.0827 41 34
  127.0843 20 17
  127.0859 20 17
  135.1142 20 17
  135.1158 20 17
  139.0741 31 26
  139.0824 20 17
  140.0008 20 17
  140.0075 41 34
  140.0108 41 34
  140.0125 31 26
  140.0141 82 69
  140.0175 20 17
  140.0191 20 17
  149.1215 20 17
  149.1301 31 26
  149.1319 51 43
  149.1336 41 34
  149.1353 31 26
  149.137 31 26
  149.1405 41 34
  149.1422 20 17
  149.1439 20 17
  149.1456 20 17
  155.0619 31 26
  155.0654 20 17
  155.0672 31 26
  155.0689 92 77
  155.0707 51 43
  155.0724 102 86
  155.0742 41 34
  155.0777 20 17
  155.0812 31 26
  161.1272 20 17
  161.129 20 17
  161.1308 31 26
  161.1326 31 26
  161.1344 41 34
  161.1362 41 34
  161.138 61 51
  161.1398 20 17
  161.1416 31 26
  161.1434 20 17
  163.0241 20 17
  163.1448 20 17
  163.1484 20 17
  167.059 31 26
  167.0645 82 69
  167.0663 71 60
  167.0681 51 43
  167.0699 51 43
  167.0718 184 155
  167.0736 61 51
  167.0754 41 34
  167.0772 51 43
  167.0791 20 17
  167.0827 20 17
  177.1272 20 17
  177.1291 20 17
  177.131 20 17
  177.1328 31 26
  177.1347 31 26
  177.1366 31 26
  179.0402 20 17
  189.1261 20 17
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  190.1345 51 43
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  190.1442 20 17
  196.0279 31 26
  196.0298 31 26
  196.0318 41 34
  196.0338 51 43
  196.0358 41 34
  196.0378 20 17
  196.0397 82 69
  196.0417 71 60
  196.0437 41 34
  196.0457 20 17
  196.0476 31 26
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  196.0536 20 17
  199.1696 20 17
  201.1638 31 26
  201.1698 20 17
  201.1718 41 34
  219.1724 20 17
  219.1766 20 17
  224.0771 20 17
  225.1809 20 17
  225.1852 20 17
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  227.1926 71 60
  227.1947 20 17
  227.1969 20 17
  227.199 61 51
  227.2011 61 51
  227.2032 31 26
  227.2054 51 43
  227.2203 20 17
  228.2061 20 17
  253.2012 31 26
  253.2057 31 26
  253.2079 31 26
  253.2102 51 43
  253.2124 61 51
  253.2146 82 69
  253.2169 71 60
  253.2191 61 51
  253.2214 41 34
  253.2236 102 86
  253.2259 82 69
  253.2281 41 34
  253.2326 31 26
  253.2416 20 17
  254.4218 20 17
  255.1921 31 26
  255.1966 51 43
  255.1988 51 43
  255.2011 82 69
  255.2033 61 51
  255.2056 163 137
  255.2078 51 43
  255.2101 173 145
  255.2123 112 94
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  255.2168 112 94
  255.2191 61 51
  255.2214 71 60
  255.2236 122 103
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  255.2349 31 26
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  255.2417 20 17
  265.2381 20 17
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  265.2473 61 51
  265.2496 41 34
  265.2519 31 26
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  265.2565 71 60
  265.2611 20 17
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  273.1996 20 17
  273.2089 20 17
  273.2112 61 51
  273.2136 20 17
  273.2159 20 17
  273.2182 31 26
  273.2206 41 34
  273.2229 51 43
  273.2252 41 34
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  273.2345 20 17
  273.2369 20 17
  273.2392 20 17
  281.2172 20 17
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  281.2432 51 43
  281.2456 41 34
  281.248 82 69
  281.2503 71 60
  281.2527 41 34
  281.2621 31 26
  281.2669 20 17
  283.2652 31 26
  289.2212 31 26
  299.1846 51 43
  299.187 31 26
  299.1895 102 86
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  299.1968 133 112
  299.1992 82 69
  299.2017 82 69
  299.2041 153 129
  299.2065 112 94
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  299.2114 61 51
  299.2138 41 34
  301.2087 20 17
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  301.2161 31 26
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  316.2036 21 18
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//