ACCESSION: MSBNK-RIKEN_IMS-LQA00018
RECORD_TITLE: PC(14:0/5-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$NAME: PC(14:0/5-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-31-39(44)32-30-34-42(46)52-40(38-51-53(47,48)50-36-35-43(3,4)5)37-49-41(45)33-29-27-25-23-20-17-15-13-11-9-7-2/h14,16,19,21,24,26,28,31,39-40,44H,6-13,15,17-18,20,22-23,25,27,29-30,32-38H2,1-5H3/b16-14-,21-19-,26-24-,31-28+
CH$LINK: INCHIKEY LVPZQXILCBLALS-MFPZUVIISA-N
CH$LINK: PUBCHEM CID:134748184

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$SPLASH: splash10-0udi-0021000900-8bc3ff7c186ae3ae4d9f
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  115.0363 31 67
  115.0379 31 67
  115.0424 31 67
  168.047 20 43
  224.0643 20 43
  224.0727 20 43
  227.184 20 43
  227.1882 61 132
  227.1904 41 89
  227.1925 71 154
  227.1946 51 111
  227.1967 92 199
  227.1989 61 132
  227.201 102 221
  227.2031 133 288
  227.2052 71 154
  227.2074 102 221
  227.2095 20 43
  227.2116 41 89
  227.2138 61 132
  227.218 20 43
  253.2145 20 43
  253.2167 20 43
  257.2177 51 111
  257.22 31 67
  257.2222 41 89
  257.2245 31 67
  257.229 20 43
  257.2313 20 43
  257.2336 31 67
  257.2358 51 111
  279.2282 20 43
  301.1987 20 43
  301.2061 61 132
  301.2085 51 111
  301.2109 71 154
  301.2134 31 67
  301.2159 51 111
  301.2183 71 154
  301.2207 20 43
  301.2232 31 67
  301.2256 20 43
  301.2281 31 67
  301.2354 20 43
  319.2087 20 43
  319.2112 31 67
  319.2137 61 132
  319.2213 41 89
  319.2238 51 111
  319.2263 61 132
  319.2289 92 199
  319.2314 82 178
  319.2339 31 67
  319.2364 31 67
  319.2389 31 67
  319.249 31 67
  319.2515 20 43
  381.201 20 43
  434.2774 20 43
  452.2518 20 43
  452.2548 20 43
  452.2608 20 43
  452.2638 20 43
  452.2668 20 43
  452.2697 20 43
  452.2758 41 89
  452.2787 20 43
  452.2818 31 67
  452.2848 31 67
  452.2878 20 43
  452.2938 20 43
  452.2968 20 43
  452.2998 41 89
  743.5118 21 46
  754.4281 41 89
  754.4474 31 67
  754.4514 41 89
  754.4552 31 67
  754.4591 51 111
  754.463 92 199
  754.4669 82 178
  754.4707 123 267
  754.4746 196 425
  754.4785 176 381
  754.4824 94 204
  754.4862 115 249
  754.4901 303 657
  754.494 253 548
  754.4979 293 635
  754.5017 264 572
  754.5056 264 572
  754.5095 461 999
  754.5134 392 849
  754.5172 232 503
  754.5211 286 620
  754.525 191 414
  754.5289 253 548
  754.5327 201 436
  754.5366 148 321
  754.5405 73 158
  754.5444 105 228
  754.5482 52 113
  754.5521 93 202
  754.556 42 91
  754.5599 20 43
  754.5676 51 111
  755.4904 20 43
  755.5291 20 43
  768.3935 20 43
  776.4874 20 43
  776.5267 20 43
  828.4208 20 43
  828.498 20 43
  828.5021 20 43
  828.5102 51 111
  828.5183 31 67
  828.5223 20 43
  828.5345 31 67
  828.5386 41 89
  828.5427 31 67
  828.5508 20 43
  828.5589 41 89
  828.563 20 43
  828.5833 51 111
  829.473 20 43
  829.4811 20 43
//