ACCESSION: MSBNK-RIKEN_IMS-LQA00109
RECORD_TITLE: PC(17:1/12-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$NAME: PC(17:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₅H₇₈NO₉P
CH$EXACT_MASS: 807.541417
CH$SMILES: CCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46(3,4)5)55-45(49)37-33-29-25-22-21-23-27-31-35-42(47)34-30-26-13-11-9-7-2/h9,11,16-17,22-23,25-27,30-31,35,42-43,47H,6-8,10,12-15,18-21,24,28-29,32-34,36-41H2,1-5H3/b11-9-,17-16-,25-22-,27-23-,30-26-,35-31+
CH$LINK: INCHIKEY DFDNEKBVWYNWBE-RRSARTOASA-N
CH$LINK: PUBCHEM CID:134726455

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$FOCUSED_ION: PRECURSOR_M/Z 866.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0021000900-6d32d5a2db1d2d036144
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
  109.1045 7 13
  135.1149 7 13
  152.9962 10 19
  163.1167 7 13
  168.0404 7 13
  168.0441 10 19
  168.0459 7 13
  179.0956 10 19
  179.0975 7 13
  179.0994 14 26
  179.1013 17 32
  179.1032 20 37
  179.1051 27 50
  179.107 24 45
  179.1089 27 50
  179.1107 31 58
  179.1126 20 37
  179.1164 20 37
  179.1183 17 32
  207.091 10 19
  208.1014 10 19
  208.1055 10 19
  208.1075 10 19
  208.1095 24 45
  208.1116 20 37
  208.1136 10 19
  208.1197 10 19
  224.0587 7 13
  224.0629 7 13
  224.065 14 26
  224.0692 7 13
  224.0713 20 37
  224.0734 7 13
  224.0755 7 13
  255.1994 14 26
  255.2016 14 26
  255.2039 14 26
  255.2061 7 13
  255.2084 17 32
  255.2106 14 26
  255.2129 17 32
  255.2152 17 32
  255.2197 17 32
  255.2219 24 45
  255.2242 7 13
  255.2332 7 13
  267.2094 10 19
  267.2116 10 19
  267.214 7 13
  267.2162 31 58
  267.2186 41 76
  267.2209 48 89
  267.2232 88 164
  267.2255 95 177
  267.2278 116 216
  267.2301 143 266
  267.2324 184 342
  267.2347 136 253
  267.237 119 221
  267.2393 109 203
  267.2416 95 177
  267.2439 41 76
  267.2462 37 69
  267.2485 24 45
  267.2509 20 37
  267.2532 14 26
  267.2578 7 13
  267.2601 7 13
  273.2234 7 13
  299.1826 7 13
  299.1875 24 45
  299.1899 24 45
  299.1924 7 13
  299.1948 7 13
  299.1972 14 26
  299.1997 17 32
  299.2021 10 19
  299.2046 17 32
  299.207 14 26
  299.2095 24 45
  299.2119 17 32
  317.1833 7 13
  317.1859 7 13
  317.1884 17 32
  317.1909 20 37
  317.1934 24 45
  317.1959 48 89
  317.1984 51 95
  317.2009 65 121
  317.2034 112 208
  317.2059 119 221
  317.2085 139 259
  317.211 160 298
  317.2135 129 240
  317.216 85 158
  317.2185 139 259
  317.221 122 227
  317.2235 65 121
  317.226 34 63
  317.2285 34 63
  317.2311 27 50
  317.2336 14 26
  317.2361 7 13
  403.2245 10 19
  403.233 7 13
  459.3253 7 13
  474.2838 7 13
  474.296 7 13
  474.2991 7 13
  474.3022 17 32
  474.3114 10 19
  474.3145 7 13
  474.3206 7 13
  492.2798 7 13
  492.2829 14 26
  492.2891 10 19
  492.2923 7 13
  492.2954 17 32
  492.2985 14 26
  492.3016 31 58
  492.3048 34 63
  492.3079 14 26
  492.311 31 58
  492.3142 37 69
  492.3173 34 63
  492.3204 34 63
  492.3236 10 19
  492.3298 17 32
  492.3361 7 13
  492.3455 7 13
  524.2414 7 13
  524.2672 10 19
  542.2883 7 13
  601.3682 7 13
  601.4167 7 13
  721.4031 10 19
  721.4069 7 13
  721.4221 7 13
  721.4258 14 26
  721.4296 7 13
  721.4334 7 13
  721.4372 14 26
  721.441 14 26
  721.4486 7 13
  721.4524 14 26
  721.4562 27 50
  721.46 17 32
  721.4713 14 26
  721.4865 7 13
  721.4941 7 13
  747.4496 7 13
  747.465 7 13
  747.5228 7 13
  789.9966 10 19
  790.0363 7 13
  790.0402 7 13
  792.4335 10 19
  792.4414 10 19
  792.4454 7 13
  792.4493 10 19
  792.4533 17 32
  792.4573 27 50
  792.4612 38 71
  792.4652 68 127
  792.4692 62 115
  792.4732 112 208
  792.4772 91 169
  792.4811 186 346
  792.4851 187 348
  792.4891 207 385
  792.493 272 506
  792.497 233 433
  792.501 253 471
  792.5049 353 657
  792.5089 349 649
  792.5129 362 673
  792.5169 445 828
  792.5209 506 941
  792.5248 458 852
  792.5288 537 999
  792.5328 491 913
  792.5367 453 843
  792.5407 339 631
  792.5447 285 530
  792.5486 313 582
  792.5526 205 381
  792.5566 213 396
  792.5605 137 255
  792.5645 123 229
  792.5685 121 225
  792.5725 83 154
  792.5765 65 121
  792.5804 33 61
  792.5844 28 52
  792.5884 21 39
  792.5923 25 47
  792.5963 15 28
  792.6003 7 13
  792.6082 7 13
  792.6281 7 13
  793.5023 7 13
  793.5102 14 26
  793.5182 7 13
  793.5261 10 19
  793.538 10 19
  793.542 10 19
  793.546 7 13
  793.55 7 13
  793.554 14 26
  806.5083 7 13
  806.5123 10 19
  806.5283 7 13
  806.5403 7 13
  806.5563 7 13
  806.5604 7 13
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  806.5724 7 13
  807.4783 17 32
  807.4823 7 13
  807.4943 10 19
  807.4983 7 13
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  807.5143 7 13
  807.5304 7 13
  866.4911 7 13
  866.4952 7 13
  866.4994 7 13
  866.5077 14 26
  866.5201 20 37
  866.5243 10 19
  866.5284 31 58
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  866.5534 41 76
  866.5576 54 100
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  866.5659 27 50
  866.57 37 69
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  866.5783 24 45
  866.5825 34 63
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  866.5908 27 50
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  866.6115 7 13
  866.6157 10 19
//