ACCESSION: MSBNK-RIKEN_IMS-LQA00002
RECORD_TITLE: PC(14:0/11,12-EET); 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$NAME: PC(14:0/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-15-16-17-20-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-21-18-19-23-27-31-40-39(52-40)30-26-22-13-11-9-7-2/h18,21-23,26-27,38-40H,6-17,19-20,24-25,28-37H2,1-5H3/b21-18-,26-22-,27-23-
CH$LINK: INCHIKEY DMFROZQKUJHSEQ-BBJNULCMSA-N
CH$LINK: PUBCHEM CID:134727183

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$SPLASH: splash10-0udi-0022000900-89df1bdc6db12b092b79
PK$NUM_PEAK: 454
PK$PEAK: m/z int. rel.int.
  78.95883 2 6
  78.96134 2 6
  78.9651 2 6
  81.06906 2 6
  107.0942 2 6
  135.1159 2 6
  135.1192 2 6
  149.0889 2 6
  149.0906 5 15
  149.0941 2 6
  149.0958 3 9
  149.0975 2 6
  149.0992 2 6
  149.1027 2 6
  152.9957 2 6
  153.0027 2 6
  153.0934 2 6
  163.1071 3 9
  163.1125 2 6
  163.1161 4 12
  163.1215 2 6
  163.1233 2 6
  165.0844 2 6
  167.0956 5 15
  167.0974 10 29
  167.0992 14 41
  167.1011 14 41
  167.1029 34 100
  167.1047 31 91
  167.1065 24 71
  167.1084 33 97
  167.1102 30 88
  167.112 18 53
  167.1138 16 47
  167.1156 9 27
  167.1175 7 21
  167.1193 3 9
  167.1211 3 9
  167.1229 2 6
  167.1248 3 9
  168.0325 2 6
  168.038 3 9
  168.0399 4 12
  168.0417 5 15
  168.0435 6 18
  168.0454 3 9
  168.0472 2 6
  168.049 5 15
  168.0527 2 6
  168.0563 2 6
  179.0876 2 6
  179.097 7 21
  179.0989 8 24
  179.1008 11 32
  179.1027 10 29
  179.1046 13 38
  179.1064 17 50
  179.1083 13 38
  179.1102 13 38
  179.1121 9 27
  179.114 9 27
  179.1159 2 6
  179.1178 5 15
  179.1215 2 6
  179.1234 2 6
  180.1048 2 6
  180.1143 2 6
  180.1162 2 6
  180.1181 2 6
  180.12 2 6
  192.2553 2 6
  192.9897 2 6
  203.1721 2 6
  203.1802 2 6
  203.1822 2 6
  203.1882 2 6
  207.0986 3 9
  208.0988 5 15
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  208.1029 7 21
  208.1049 5 15
  208.107 10 29
  208.109 9 27
  208.1111 11 32
  208.1131 7 21
  208.1151 7 21
  208.1172 4 12
  208.1192 3 9
  208.1212 3 9
  208.1273 2 6
  224.0518 2 6
  224.0582 3 9
  224.0603 4 12
  224.0624 6 18
  224.0645 5 15
  224.0666 2 6
  224.0687 11 32
  224.0708 5 15
  224.073 2 6
  224.0751 5 15
  227.1736 2 6
  227.1757 2 6
  227.18 5 15
  227.1821 3 9
  227.1842 8 24
  227.1864 16 47
  227.1885 28 83
  227.1906 45 133
  227.1927 58 171
  227.1949 76 224
  227.197 90 265
  227.1991 118 348
  227.2012 107 315
  227.2034 116 342
  227.2055 94 277
  227.2076 94 277
  227.2098 59 174
  227.2119 48 141
  227.214 24 71
  227.2161 17 50
  227.2183 17 50
  227.2204 6 18
  227.2225 2 6
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  227.2268 4 12
  238.3428 2 6
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  253.226 2 6
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  257.2226 6 18
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  273.2184 2 6
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  281.2552 6 18
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  301.204 5 15
  301.2065 8 24
  301.2089 17 50
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  301.2187 14 41
  301.2212 7 21
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  301.231 3 9
  301.2334 8 24
  301.2408 2 6
  305.2556 2 6
  318.2368 2 6
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  319.199 3 9
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  319.2041 5 15
  319.2066 20 59
  319.2091 23 68
  319.2116 46 136
  319.2142 53 156
  319.2167 75 221
  319.2192 88 259
  319.2217 103 304
  319.2243 86 253
  319.2268 94 277
  319.2293 113 333
  319.2318 98 289
  319.2343 85 250
  319.2368 58 171
  319.2394 48 141
  319.2419 40 118
  319.2444 35 103
  319.2469 22 65
  319.2495 15 44
  319.252 9 27
  319.2545 5 15
  319.257 3 9
  319.2596 6 18
  319.2671 2 6
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//