ACCESSION: MSBNK-RIKEN_IMS-LQA00152
RECORD_TITLE: PC(18:1e/17,18-EpETE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PC(18:1e/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₆H₈₂NO₈P
CH$EXACT_MASS: 808.137
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H82NO8P/c1-6-8-9-10-11-12-13-14-15-16-20-23-26-29-32-35-39-51-41-43(42-53-56(49,50)52-40-38-47(3,4)5)54-46(48)37-34-31-28-25-22-19-17-18-21-24-27-30-33-36-45-44(7-2)55-45/h17,19,21,24-25,28,30,33,35,39,43-45H,6-16,18,20,22-23,26-27,29,31-32,34,36-38,40-42H2,1-5H3/b19-17-,24-21-,28-25-,33-30-,39-35-
CH$LINK: INCHIKEY PFYDNIWLLMUYBY-ZHEXMYISSA-N
CH$LINK: PUBCHEM CID:134757802

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$SPLASH: splash10-0006-0012100900-3ecffa234fb2af621e13
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  78.95946 20 12
  97.07031 20 12
  109.1076 20 12
  161.128 20 12
  161.1298 20 12
  168.0387 20 12
  177.098 20 12
  181.12 20 12
  201.1606 20 12
  207.1379 20 12
  215.1644 31 18
  215.1665 20 12
  215.1685 41 24
  215.1706 20 12
  215.1768 51 30
  215.1789 20 12
  215.181 20 12
  215.183 20 12
  215.1851 31 18
  215.1872 31 18
  215.1892 20 12
  215.1913 20 12
  255.1996 61 36
  255.2019 61 36
  255.2041 51 30
  255.2064 82 48
  255.2086 82 48
  255.2109 71 42
  255.2132 102 60
  255.2154 102 60
  255.2177 71 42
  255.2199 51 30
  255.2222 41 24
  255.2244 51 30
  255.2267 20 12
  259.1594 51 30
  259.1617 41 24
  259.1639 82 48
  259.1662 92 54
  259.1685 71 42
  259.1708 82 48
  259.173 102 60
  259.1753 51 30
  259.1776 41 24
  259.1798 71 42
  259.1821 31 18
  259.1889 20 12
  259.1912 20 12
  261.1781 20 12
  261.1872 20 12
  273.2144 20 12
  273.2167 41 24
  273.219 31 18
  273.2214 41 24
  273.226 51 30
  273.2284 20 12
  273.2307 20 12
  273.233 61 36
  281.1872 20 12
  281.2369 31 18
  281.244 31 18
  281.2487 31 18
  281.2511 31 18
  299.1829 20 12
  299.1878 20 12
  299.1902 102 60
  299.1927 51 30
  299.1951 61 36
  299.1976 61 36
  299.2 102 60
  299.2025 102 60
  299.2049 102 60
  299.2073 61 36
  299.2098 61 36
  299.2122 92 54
  299.2147 61 36
  299.2171 20 12
  299.2195 20 12
  299.222 20 12
  304.756 21 12
  316.227 21 12
  316.2345 21 12
  316.247 21 12
  317.0455 21 12
  317.1887 64 38
  317.1912 43 25
  317.1937 96 56
  317.1962 147 86
  317.1987 183 107
  317.2013 288 169
  317.2038 461 271
  317.2063 397 233
  317.2088 381 224
  317.2113 470 276
  317.2138 618 363
  317.2163 385 226
  317.2188 361 212
  317.2213 330 194
  317.2238 234 137
  317.2264 106 62
  317.2289 170 100
  317.2314 75 44
  317.2339 86 50
  317.2364 63 37
  317.239 32 19
  317.2415 21 12
  317.244 11 6
  317.249 20 12
  318.2249 11 6
  403.2561 20 12
  403.259 20 12
  403.2646 31 18
  432.9329 20 12
  474.3119 20 12
  474.315 20 12
  474.3211 61 36
  474.3242 20 12
  474.3273 61 36
  474.3304 41 24
  474.3334 92 54
  474.3365 41 24
  474.3396 71 42
  474.3427 51 30
  474.3457 51 30
  474.3488 61 36
  474.3519 61 36
  474.358 41 24
  474.5209 21 12
  490.8038 21 12
  492.3053 21 12
  492.3085 20 12
  492.3116 41 24
  492.3147 51 30
  492.3179 82 48
  492.321 93 55
  492.3241 134 79
  492.3272 94 55
  492.3304 93 55
  492.3335 258 151
  492.3366 332 195
  492.3398 278 163
  492.3429 290 170
  492.346 227 133
  492.3492 125 73
  492.3523 155 91
  492.3554 206 121
  492.3586 196 115
  492.3617 155 91
  492.3648 123 72
  492.368 72 42
  492.3711 20 12
  492.3742 41 24
  492.3773 41 24
  492.3805 61 36
  492.3867 20 12
  492.393 20 12
  495.262 20 12
  721.4418 20 12
  790.0332 41 24
  790.0689 31 18
  790.0887 20 12
  792.4741 31 18
  792.4821 41 24
  792.4979 88 52
  792.502 78 46
  792.5059 124 73
  792.5099 90 53
  792.5139 241 141
  792.5178 197 116
  792.5218 342 201
  792.5258 499 293
  792.5297 623 366
  792.5337 674 396
  792.5377 999 586
  792.5416 1039 610
  792.5456 997 585
  792.5496 1109 651
  792.5536 1702 999
  792.5576 1326 778
  792.5615 1514 889
  792.5655 1301 764
  792.5695 1470 863
  792.5734 1262 741
  792.5774 1145 672
  792.5814 1089 639
  792.5853 890 522
  792.5893 834 490
  792.5933 608 357
  792.5973 496 291
  792.6013 411 241
  792.6052 192 113
  792.6092 264 155
  792.6132 108 63
  792.6171 49 29
  792.6211 98 58
  792.6251 24 14
  792.629 48 28
  792.633 49 29
  792.637 12 7
  792.6688 12 7
  792.6767 20 12
  793.217 12 7
  793.539 20 12
  793.543 41 24
  793.5509 20 12
  793.5588 31 18
  793.5668 31 18
  793.5787 20 12
  793.5827 31 18
  793.5906 41 24
  807.4792 20 12
  807.4913 31 18
  807.5073 31 18
  807.5153 20 12
  807.5353 20 12
  807.5514 20 12
  807.5594 20 12
  866.517 20 12
  866.5253 41 24
  866.5295 31 18
  866.5378 31 18
  866.5419 31 18
  866.5461 61 36
  866.5502 61 36
  866.5544 31 18
  866.5586 82 48
  866.5627 51 30
  866.5669 61 36
  866.571 61 36
  866.5752 122 72
  866.5793 71 42
  866.5835 51 30
  866.5876 92 54
  866.5918 133 78
  866.5959 133 78
  866.6001 143 84
  866.6042 71 42
  866.6084 133 78
  866.6125 122 72
  866.6167 92 54
  866.6208 51 30
  866.625 71 42
  866.6292 153 90
  866.6334 102 60
  866.6375 61 36
  866.6417 71 42
  866.6458 20 12
  866.65 20 12
  866.6583 20 12
  866.6666 20 12
//