ACCESSION: MSBNK-RIKEN_IMS-LQA00142
RECORD_TITLE: PC(18:1/20-HETE); 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$NAME: PC(18:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₉P
CH$EXACT_MASS: 824.136
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C46H82NO9P/c1-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37-45(49)53-42-44(43-55-57(51,52)54-41-39-47(2,3)4)56-46(50)38-35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36-40-48/h12-13,15-17,20-21,24,26,29,44,48H,5-11,14,18-19,22-23,25,27-28,30-43H2,1-4H3/b15-13-,16-12-,20-17-,24-21-,29-26-
CH$LINK: INCHIKEY LNSVMDKEZLSGGX-CZIJIXEFSA-N
CH$LINK: PUBCHEM CID:134747321

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$SPLASH: splash10-0a4i-0024000090-832ff691436111c25c0e
PK$NUM_PEAK: 473
PK$PEAK: m/z int. rel.int.
  78.95634 20 4
  78.96762 20 4
  121.1041 20 4
  152.9956 20 4
  168.0343 31 6
  168.0362 41 7
  168.038 82 15
  168.0398 51 9
  168.0417 31 6
  168.0435 71 13
  168.0453 51 9
  168.049 61 11
  168.0508 82 15
  168.0526 20 4
  177.0991 31 6
  191.1086 20 4
  191.1808 20 4
  203.1741 20 4
  214.5845 20 4
  224.056 20 4
  224.0581 31 6
  224.0602 41 7
  224.0644 102 18
  224.0665 82 15
  224.0708 71 13
  224.0729 61 11
  224.075 61 11
  224.0771 82 15
  224.0792 41 7
  231.1463 20 4
  242.0778 20 4
  245.1985 20 4
  245.214 31 6
  245.2184 20 4
  245.2206 31 6
  245.2228 71 13
  245.2251 102 18
  245.2273 41 7
  245.2295 61 11
  245.2317 51 9
  245.2339 51 9
  245.2361 20 4
  245.2383 51 9
  245.2427 20 4
  257.2247 20 4
  257.227 31 6
  257.2338 41 7
  257.236 20 4
  271.1999 20 4
  273.1972 20 4
  273.2112 31 6
  273.2136 20 4
  273.2159 41 7
  273.2182 51 9
  273.2206 51 9
  273.2229 41 7
  273.2299 51 9
  273.2322 20 4
  273.2346 41 7
  273.2369 31 6
  275.2253 41 7
  275.2276 41 7
  275.23 61 11
  275.2323 163 30
  275.2346 153 28
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  275.2417 82 15
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  281.2338 500 91
  281.2361 576 104
  281.2385 851 154
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  281.2432 1384 251
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  281.248 1437 260
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  281.2527 1679 304
  281.2551 1430 259
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  281.2621 640 116
  281.2645 328 59
  281.2669 188 34
  281.2693 106 19
  281.2716 70 13
  281.274 47 9
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  319.214 1422 258
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  319.2266 3834 694
  319.2291 3892 705
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  319.2342 3172 574
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  319.2417 1510 273
  319.2443 1133 205
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//