ACCESSION: MSBNK-RIKEN_IMS-LQA00004
RECORD_TITLE: PC(14:0/12-HEPE); 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$NAME: PC(14:0/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₄NO₉P
CH$EXACT_MASS: 767.510117
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C42H74NO9P/c1-6-8-10-12-14-15-16-17-21-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-22-19-18-20-24-28-32-39(44)31-27-23-13-11-9-7-2/h9,11,19-20,22-24,27-28,32,39-40,44H,6-8,10,12-18,21,25-26,29-31,33-38H2,1-5H3/b11-9-,22-19-,24-20-,27-23-,32-28+
CH$LINK: INCHIKEY NITVXGRWSVORSJ-SYALBNJHSA-N
CH$LINK: PUBCHEM CID:134752447

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$FOCUSED_ION: PRECURSOR_M/Z 826.5239725
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0udi-0040000900-82aa130d24129cedbb5e
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  179.0995 10 37
  181.0934 10 37
  208.1076 10 37
  224.0672 10 37
  227.1827 15 56
  227.1869 15 56
  227.189 25 92
  227.1912 56 207
  227.1933 107 396
  227.1954 178 659
  227.1976 138 511
  227.1997 122 451
  227.2018 173 640
  227.2039 184 681
  227.2061 122 451
  227.2082 107 396
  227.2103 66 244
  227.2124 41 152
  227.2146 31 115
  227.2167 41 152
  227.2209 15 56
  227.2231 10 37
  253.2041 10 37
  253.2063 10 37
  253.2086 15 56
  253.2108 20 74
  253.2131 25 92
  253.2153 51 189
  253.2198 25 92
  253.222 25 92
  253.2265 10 37
  255.2017 10 37
  291.1831 10 37
  291.188 20 74
  291.1904 15 56
  291.1952 25 92
  291.1976 36 133
  291.2 15 56
  291.2024 15 56
  291.2048 15 56
  291.2072 10 37
  291.2096 10 37
  317.1884 10 37
  317.1985 25 92
  317.201 20 74
  317.2036 15 56
  317.2061 15 56
  317.2086 15 56
  317.2111 10 37
  317.2136 25 92
  317.2161 15 56
  317.2211 20 74
  317.2237 15 56
  317.2262 20 74
  317.2287 15 56
  452.2916 10 37
  478.2993 10 37
  478.3055 10 37
  542.2721 10 37
  542.2787 10 37
  542.2886 10 37
  542.2919 10 37
  542.2984 10 37
  542.3017 31 115
  681.3865 10 37
  681.4012 10 37
  681.416 10 37
  681.4196 10 37
  681.4233 15 56
  681.4343 20 74
  744.5287 10 37
  750.1796 10 37
  752.415 10 37
  752.4227 10 37
  752.4266 15 56
  752.4343 31 115
  752.4382 21 78
  752.4421 67 248
  752.4459 93 344
  752.4498 56 207
  752.4537 98 363
  752.4575 119 440
  752.4614 119 440
  752.4653 150 555
  752.4691 155 574
  752.473 270 999
  752.4769 244 903
  752.4808 203 751
  752.4846 167 618
  752.4885 219 810
  752.4924 213 788
  752.4962 213 788
  752.5001 182 673
  752.504 188 696
  752.5079 182 673
  752.5117 141 522
  752.5156 187 692
  752.5195 149 551
  752.5233 93 344
  752.5272 61 226
  752.5311 31 115
  752.5349 46 170
  752.5388 61 226
  752.5427 31 115
  752.5466 41 152
  752.5504 15 56
  752.5737 10 37
  753.4758 15 56
  753.499 10 37
  753.5106 10 37
  826.4855 10 37
  826.4937 25 92
  826.4977 10 37
  826.5059 10 37
  826.5099 25 92
  826.5139 10 37
  826.518 10 37
  826.522 25 92
  826.5302 25 92
  826.5342 10 37
  826.5424 20 74
  826.5464 25 92
  826.5545 10 37
  826.5626 10 37
  826.5667 10 37
  826.7006 10 37
//