ACCESSION: MSBNK-RIKEN_IMS-LQA00066
RECORD_TITLE: PC(16:0e/20-HDoHE); 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$NAME: PC(16:0e/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 807.577802
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-9-10-11-12-13-14-21-24-27-30-33-36-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-35-32-29-26-23-20-18-16-15-17-19-22-25-28-31-34-37-44(48)7-2/h15-16,19-20,22-23,28-29,31-32,34,37,44-45,48H,6-14,17-18,21,24-27,30,33,35-36,38-43H2,1-5H3/b16-15-,22-19-,23-20-,31-28-,32-29-,37-34+
CH$LINK: INCHIKEY HIDXQLLJMAWENA-TZVTVWAJSA-N
CH$LINK: PUBCHEM CID:134735274

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$FOCUSED_ION: PRECURSOR_M/Z 866.5916581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0011100900-a89188ebe85f3741c50a
PK$NUM_PEAK: 285
PK$PEAK: m/z int. rel.int.
  109.1023 20 14
  131.087 20 14
  149.1284 20 14
  161.1272 20 14
  187.1482 31 22
  187.1501 20 14
  187.1521 20 14
  187.1636 31 22
  189.1591 20 14
  189.161 20 14
  189.163 20 14
  207.1412 20 14
  227.1756 20 14
  227.1841 20 14
  227.1863 20 14
  227.1884 20 14
  241.172 20 14
  241.1785 20 14
  241.1807 20 14
  241.1829 31 22
  241.1851 41 29
  241.1873 31 22
  241.1917 41 29
  241.1939 31 22
  241.1961 71 50
  241.2005 31 22
  241.2027 51 36
  241.2048 20 14
  241.207 61 43
  241.2092 20 14
  247.1711 20 14
  265.183 20 14
  281.2101 20 14
  281.2125 51 36
  281.2149 41 29
  281.2173 61 43
  281.2196 31 22
  281.222 71 50
  281.2243 122 87
  281.2267 194 138
  281.2291 102 72
  281.2314 112 80
  281.2338 92 65
  281.2362 61 43
  281.2385 41 29
  281.2409 61 43
  281.2433 31 22
  281.2456 20 14
  283.2629 20 14
  285.1707 20 14
  285.173 20 14
  285.1754 20 14
  285.1778 31 22
  285.1802 92 65
  285.1826 20 14
  285.1849 31 22
  285.1873 71 50
  285.1897 41 29
  285.1921 51 36
  285.1945 41 29
  285.1992 71 50
  285.204 31 22
  299.2212 31 22
  299.2261 41 29
  299.2285 71 50
  299.231 51 36
  299.2334 71 50
  299.2359 61 43
  299.2383 51 36
  299.2408 71 50
  299.2432 71 50
  299.2456 82 58
  299.2481 20 14
  299.2505 31 22
  299.2627 20 14
  317.2206 31 22
  317.2307 20 14
  325.2014 71 50
  325.2039 41 29
  325.2065 51 36
  325.209 82 58
  325.2115 41 29
  325.2141 61 43
  325.2166 82 58
  325.2192 41 29
  325.2217 82 58
  325.2243 102 72
  325.2268 71 50
  325.2293 71 50
  325.2319 51 36
  325.2344 31 22
  325.237 20 14
  325.2421 20 14
  327.2478 31 22
  329.2647 20 14
  341.588 21 15
  342.8252 21 15
  343.1884 21 15
  343.2015 41 29
  343.2041 31 22
  343.2067 41 29
  343.2094 104 74
  343.212 156 111
  343.2146 238 169
  343.2172 207 147
  343.2198 187 133
  343.2224 218 155
  343.225 259 184
  343.2277 372 264
  343.2303 301 214
  343.2329 226 161
  343.2355 175 124
  343.2381 226 161
  343.2407 61 43
  343.2433 124 88
  343.2459 51 36
  343.2486 62 44
  343.2512 21 15
  343.2616 31 22
  345.2382 31 22
  377.2367 41 29
  377.2449 31 22
  377.2477 20 14
  377.2668 20 14
  395.2628 31 22
  448.2973 20 14
  448.3033 20 14
  448.3093 41 29
  448.3123 20 14
  448.3153 41 29
  448.3183 71 50
  448.3212 41 29
  448.3242 31 22
  448.3272 51 36
  448.3302 20 14
  448.3362 41 29
  448.3392 20 14
  448.3422 20 14
  448.3452 31 22
  448.3481 41 29
  448.3571 20 14
  466.2976 20 14
  466.3007 31 22
  466.3037 41 29
  466.3068 72 51
  466.3098 71 50
  466.3129 113 80
  466.3159 51 36
  466.319 174 124
  466.322 144 102
  466.3251 145 103
  466.3281 102 72
  466.3311 195 139
  466.3342 218 155
  466.3372 184 131
  466.3403 113 80
  466.3434 144 102
  466.3464 154 109
  466.3494 41 29
  466.3525 61 43
  466.3555 31 22
  466.3647 20 14
  466.3708 20 14
  474.3299 20 14
  721.4609 41 29
  721.4647 20 14
  721.4799 41 29
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  721.4874 31 22
  721.4912 20 14
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  721.4988 20 14
  721.5063 31 22
  721.5139 20 14
  721.5215 20 14
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  790.0692 20 14
  790.089 20 14
  791.7477 22 16
  792.4783 20 14
  792.4823 31 22
  792.4902 31 22
  792.4943 21 15
  792.5022 67 48
  792.5062 55 39
  792.5101 103 73
  792.5141 198 141
  792.5181 243 173
  792.522 331 235
  792.526 396 281
  792.53 486 345
  792.5339 622 442
  792.5379 798 567
  792.5419 907 644
  792.5459 1085 771
  792.5499 1019 724
  792.5538 1194 848
  792.5578 1340 952
  792.5618 1269 902
  792.5657 1305 927
  792.5697 1406 999
  792.5737 1014 720
  792.5776 1113 791
  792.5816 906 644
  792.5856 958 681
  792.5896 809 575
  792.5936 734 522
  792.5975 393 279
  792.6015 321 228
  792.6055 319 227
  792.6094 357 254
  792.6134 235 167
  792.6174 128 91
  792.6213 34 24
  792.6253 61 43
  792.6293 106 75
  792.6332 82 58
  792.6373 12 9
  792.6412 59 42
  792.6531 12 9
  792.7087 11 8
  792.7485 12 9
  792.9789 20 14
  793.5313 20 14
  793.5392 31 22
  793.5432 41 29
  793.5472 22 16
  793.5511 51 36
  793.5551 31 22
  793.5591 71 50
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  793.575 41 29
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  793.5949 61 43
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  793.6028 31 22
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//