ACCESSION: MSBNK-RIKEN_IMS-LQA00023
RECORD_TITLE: PC(14:0/8-HETE); 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$NAME: PC(14:0/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-18-20-22-24-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-25-28-32-39(44)31-27-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,25,27-28,31,39-40,44H,6-14,16,18-20,22,24,26,29-30,32-38H2,1-5H3/b17-15-,23-21-,28-25-,31-27-
CH$LINK: INCHIKEY JFSQXCDXEPMNML-GJIIMDQGSA-N
CH$LINK: PUBCHEM CID:134740770

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$FOCUSED_ION: PRECURSOR_M/Z 828.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0021000910-e0050396dace1c58728d
PK$NUM_PEAK: 553
PK$PEAK: m/z int. rel.int.
  78.95741 2 8
  78.96744 2 8
  111.0757 2 8
  127.0699 2 8
  127.0747 3 12
  127.0779 3 12
  127.0795 3 12
  127.081 2 8
  129.0482 2 8
  129.0514 3 12
  129.053 4 16
  129.0546 3 12
  129.0562 3 12
  129.0578 2 8
  129.061 2 8
  152.9903 2 8
  155.0566 2 8
  155.0584 2 8
  155.0601 3 12
  155.0619 2 8
  155.0636 4 16
  155.0654 13 53
  155.0672 8 32
  155.0689 12 49
  155.0707 13 53
  155.0724 8 32
  155.0742 17 69
  155.0759 12 49
  155.0777 10 41
  155.0795 4 16
  155.083 2 8
  163.1394 3 12
  163.143 2 8
  163.1466 6 24
  163.1484 4 16
  163.1502 5 20
  163.152 6 24
  163.1557 2 8
  163.1575 2 8
  163.1611 2 8
  168.0343 2 8
  168.0361 2 8
  168.0416 5 20
  168.0434 7 28
  168.0453 3 12
  168.0471 8 32
  168.0489 2 8
  168.0507 2 8
  196.0279 2 8
  203.1721 3 12
  203.1801 2 8
  203.1821 2 8
  203.1841 3 12
  203.1861 3 12
  215.1533 2 8
  224.0603 4 16
  224.0624 3 12
  224.0645 2 8
  224.0687 3 12
  224.0708 7 28
  224.0729 5 20
  224.075 2 8
  224.0814 2 8
  227.1736 2 8
  227.1842 2 8
  227.1863 12 49
  227.1885 20 81
  227.1906 30 122
  227.1927 35 142
  227.1948 35 142
  227.197 49 199
  227.1991 42 171
  227.2012 58 236
  227.2034 60 244
  227.2055 55 223
  227.2076 46 187
  227.2097 20 81
  227.2119 11 45
  227.214 18 73
  227.2161 6 24
  227.2182 6 24
  227.2204 2 8
  227.2225 3 12
  227.2246 3 12
  227.2267 4 16
  227.231 3 12
  228.204 2 8
  231.2107 2 8
  241.0056 2 8
  241.0099 3 12
  241.0121 2 8
  241.2093 2 8
  252.4296 2 8
  253.1968 3 12
  253.1991 2 8
  253.2013 2 8
  253.2036 7 28
  253.2058 8 32
  253.2081 20 81
  253.2103 25 102
  253.2126 37 150
  253.2148 28 114
  253.217 37 150
  253.2193 36 146
  253.2215 33 134
  253.2238 20 81
  253.226 18 73
  253.2283 8 32
  253.2305 5 20
  253.2328 3 12
  253.235 9 37
  253.2372 5 20
  253.2395 2 8
  253.244 3 12
  253.2462 2 8
  254.2194 4 16
  254.2307 2 8
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  257.2022 2 8
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  257.209 3 12
  257.2135 2 8
  257.2158 6 24
  257.218 9 37
  257.2203 13 53
  257.2226 15 61
  257.2248 18 73
  257.2271 17 69
  257.2294 16 65
  257.2316 14 57
  257.2339 7 28
  257.2361 9 37
  257.2384 11 45
  257.243 2 8
  258.2306 2 8
  265.1855 2 8
  265.19 2 8
  267.1882 5 20
  267.1928 3 12
  267.1951 3 12
  267.1974 5 20
  267.1997 2 8
  267.209 2 8
  269.2402 2 8
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  269.2564 3 12
  270.2459 2 8
  270.2575 2 8
  273.2301 2 8
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  275.195 8 32
  275.1974 8 32
  275.1997 7 28
  275.2021 3 12
  275.2044 11 45
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  275.2091 4 16
  275.2114 7 28
  275.2161 3 12
  275.2184 2 8
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  279.2286 4 16
  279.2333 6 24
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  281.2505 5 20
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  283.2702 2 8
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  283.2773 2 8
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  293.1894 3 12
  293.1918 2 8
  293.1942 2 8
  293.1967 2 8
  293.1991 4 16
  293.2015 8 32
  293.2039 4 16
  293.2063 7 28
  293.2087 17 69
  293.2112 10 41
  293.2136 12 49
  293.216 12 49
  293.2184 8 32
  293.2208 7 28
  293.2232 6 24
  293.2281 6 24
  293.2305 2 8
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  299.258 2 8
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  299.2629 3 12
  299.2678 4 16
  301.1845 2 8
  301.1967 5 20
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  301.2016 6 24
  301.2041 10 41
  301.2065 19 77
  301.209 22 89
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  301.2139 33 134
  301.2163 28 114
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  301.2237 30 122
  301.2261 24 97
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//