ACCESSION: MSBNK-RIKEN_IMS-LQA00131
RECORD_TITLE: PC(18:1/12-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$NAME: PC(18:1/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 823.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C46H82NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-29-33-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-34-30-26-23-22-24-28-32-36-43(48)35-31-27-13-11-9-7-2/h17-18,23-24,26-28,31-32,36,43-44,48H,6-16,19-22,25,29-30,33-35,37-42H2,1-5H3/b18-17-,26-23-,28-24-,31-27-,36-32+
CH$LINK: INCHIKEY WABNOUPVDUQNTF-FFUPNFBLSA-N
CH$LINK: PUBCHEM CID:134775015

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$FOCUSED_ION: PRECURSOR_M/Z 882.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0022000090-535d541fd365df014c87
PK$NUM_PEAK: 390
PK$PEAK: m/z int. rel.int.
  127.0702 20 8
  135.1145 31 12
  135.1177 20 8
  139.116 20 8
  163.1073 20 8
  168.031 31 12
  168.0365 20 8
  168.0383 31 12
  168.0401 20 8
  168.0419 61 23
  168.0474 20 8
  168.0493 41 15
  168.0511 31 12
  177.1614 20 8
  179.0935 31 12
  179.0954 41 15
  179.0992 41 15
  179.101 61 23
  179.1029 153 58
  179.1048 163 62
  179.1067 194 73
  179.1086 71 27
  179.1105 112 42
  179.1124 92 35
  179.1143 51 19
  179.1162 92 35
  179.118 20 8
  180.1146 20 8
  203.1745 20 8
  203.1845 31 12
  207.0969 31 12
  208.1033 20 8
  208.1053 20 8
  208.1094 61 23
  208.1114 31 12
  208.1134 31 12
  208.1155 71 27
  208.1236 20 8
  224.0522 20 8
  224.0586 20 8
  224.0628 20 8
  224.0649 31 12
  224.067 61 23
  224.0691 20 8
  224.0712 51 19
  224.0733 20 8
  224.0755 41 15
  224.0797 20 8
  224.0818 20 8
  255.222 20 8
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  257.2162 41 15
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  257.2208 31 12
  257.223 71 27
  257.2253 61 23
  257.2275 92 35
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  257.2321 61 23
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  257.2366 61 23
  257.2389 41 15
  257.2411 51 19
  257.2479 20 8
  257.257 20 8
  275.2306 20 8
  275.2423 20 8
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  280.3832 31 12
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  280.4447 21 8
  281.0333 21 8
  281.2155 21 8
  281.2226 11 4
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  281.2273 42 16
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  281.2321 129 49
  281.2344 184 69
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  281.2392 543 205
  281.2415 644 243
  281.2439 666 252
  281.2462 875 330
  281.2486 790 298
  281.251 711 269
  281.2534 873 330
  281.2557 676 255
  281.2581 644 243
  281.2605 382 144
  281.2628 273 103
  281.2652 196 74
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  281.2723 66 25
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  281.7813 11 4
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  293.2141 20 8
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  301.2119 112 42
  301.2144 194 73
  301.2168 133 50
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  301.2291 20 8
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  319.2047 66 25
  319.2072 109 41
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  319.2123 250 94
  319.2148 329 124
  319.2173 485 183
  319.2198 607 229
  319.2224 749 283
  319.2249 903 341
  319.2274 773 292
  319.2299 905 342
  319.2325 917 346
  319.235 1012 382
  319.2375 573 216
  319.24 505 191
  319.2425 342 129
  319.245 243 92
  319.2476 188 71
  319.2501 88 33
  319.2526 78 29
  319.2551 88 33
  319.2577 100 38
  319.2602 11 4
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  320.2214 20 8
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  333.233 20 8
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  506.3043 61 23
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  506.317 71 27
  506.3201 235 89
  506.3233 194 73
  506.3265 122 46
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  506.336 163 62
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  506.3456 82 31
  506.3487 61 23
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  506.3709 20 8
  526.2865 20 8
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  615.3916 20 8
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  711.4618 31 12
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//