ACCESSION: MSBNK-RIKEN_IMS-LQA00005
RECORD_TITLE: PC(14:0/12-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$NAME: PC(14:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₂H₇₆NO₉P
CH$EXACT_MASS: 769.525767
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C42H76NO9P/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/h19-20,22-24,27-28,32,39-40,44H,6-18,21,25-26,29-31,33-38H2,1-5H3/b22-19-,24-20-,27-23-,32-28+
CH$LINK: INCHIKEY XWPQYCGWKCHBNI-XXKPAQGRSA-N
CH$LINK: PUBCHEM CID:134780124

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$SPLASH: splash10-0udi-0012000900-eeb85c9e18b2ed18ab30
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
  78.96141 10 24
  153.0952 10 24
  168.0436 10 24
  179.099 15 36
  179.1008 10 24
  179.1046 46 111
  179.1065 20 48
  179.1084 15 36
  179.1103 20 48
  179.1122 15 36
  179.1141 10 24
  179.116 15 36
  208.1091 15 36
  208.1152 10 24
  224.0688 10 24
  224.0709 20 48
  224.073 10 24
  227.1843 20 48
  227.1864 10 24
  227.1886 15 36
  227.1907 20 48
  227.1928 51 123
  227.1949 46 111
  227.1971 107 258
  227.1992 87 210
  227.2013 122 294
  227.2035 112 270
  227.2056 87 210
  227.2077 82 198
  227.2098 20 48
  227.212 31 75
  227.2141 10 24
  227.2162 15 36
  227.2226 20 48
  227.2247 15 36
  253.2104 10 24
  253.2149 10 24
  255.2283 10 24
  255.2328 10 24
  255.2351 15 36
  255.2374 25 60
  255.2396 10 24
  255.2531 10 24
  257.2159 10 24
  257.2181 10 24
  257.2249 20 48
  257.2272 20 48
  257.2294 20 48
  257.2339 10 24
  257.2362 10 24
  275.2372 10 24
  281.2529 20 48
  301.2016 10 24
  301.209 31 75
  301.2114 20 48
  301.2139 25 60
  301.2163 20 48
  301.2188 10 24
  301.2212 31 75
  301.2237 15 36
  301.2286 15 36
  301.2359 15 36
  319.1991 10 24
  319.2042 10 24
  319.2067 31 75
  319.2092 41 99
  319.2117 46 111
  319.2143 56 135
  319.2168 71 171
  319.2193 61 147
  319.2218 87 210
  319.2243 117 282
  319.2268 107 258
  319.2294 76 183
  319.2319 97 234
  319.2344 117 282
  319.2369 92 222
  319.2395 66 159
  319.242 46 111
  319.2445 41 99
  319.247 20 48
  319.2495 15 36
  319.2596 10 24
  319.2621 10 24
  320.2285 10 24
  434.2693 10 24
  452.2526 10 24
  452.2616 10 24
  452.2646 25 60
  452.2676 20 48
  452.2706 25 60
  452.2736 20 48
  452.2766 15 36
  452.2796 15 36
  452.2826 25 60
  452.2856 41 99
  452.2886 10 24
  452.2916 15 36
  452.2946 10 24
  452.2976 15 36
  452.3006 15 36
  452.3036 10 24
  683.4216 10 24
  683.429 15 36
  683.4326 10 24
  683.4584 10 24
  683.4732 15 36
  746.7062 10 24
  754.4335 15 36
  754.4373 10 24
  754.4451 20 48
  754.449 36 87
  754.4528 99 239
  754.4567 67 162
  754.4606 57 138
  754.4645 52 125
  754.4683 125 302
  754.4722 104 251
  754.4761 121 292
  754.48 163 393
  754.4838 121 292
  754.4877 201 485
  754.4916 271 654
  754.4955 234 565
  754.4993 360 869
  754.5032 344 830
  754.5071 414 999
  754.511 276 666
  754.5148 286 690
  754.5187 303 731
  754.5226 371 895
  754.5265 267 644
  754.5303 234 565
  754.5342 239 577
  754.5381 192 463
  754.542 137 331
  754.5458 73 176
  754.5497 74 179
  754.5536 58 140
  754.5575 31 75
  754.5613 56 135
  754.5652 25 60
  754.5691 10 24
  754.573 16 39
  754.5768 16 39
  755.4918 10 24
  755.5073 15 36
  755.5112 15 36
  755.5384 15 36
  755.5461 10 24
  768.5084 10 24
  768.5358 10 24
  768.5554 10 24
  769.4944 10 24
  769.5101 10 24
  770.4498 10 24
  781.4903 10 24
  781.51 10 24
  781.5219 20 48
  781.5376 10 24
  781.5416 10 24
  781.5455 10 24
  828.3819 10 24
  828.455 15 36
  828.4875 10 24
  828.4956 10 24
  828.5078 20 48
  828.5159 15 36
  828.52 20 48
  828.524 25 60
  828.5281 25 60
  828.5321 20 48
  828.5362 15 36
  828.5402 15 36
  828.5443 46 111
  828.5484 36 87
  828.5524 20 48
  828.5565 31 75
  828.5605 25 60
  828.5646 20 48
  828.5687 15 36
  828.5728 20 48
  828.5809 10 24
  828.6174 15 36
//