ACCESSION: MSBNK-RIKEN_IMS-LQA00287
RECORD_TITLE: PE(18:2e/18-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$NAME: PE(18:2e/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-32-29-26-23-20-17-14-13-16-19-22-25-28-31-34-41(45)4-2/h14,16-17,19,23-28,33,37,41-42,45H,3-13,15,18,20-22,29-32,34-36,38-40,44H2,1-2H3,(H,47,48)/b17-14-,19-16-,26-23-,27-24-,28-25-,37-33-
CH$LINK: INCHIKEY OVUYUKFOZIANQK-MYMACSTRSA-N
CH$LINK: PUBCHEM CID:134756642

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$FOCUSED_ION: PRECURSOR_M/Z 764.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-02t9-0017200900-85dd7dca7f69c5b0eac5
PK$NUM_PEAK: 229
PK$PEAK: m/z int. rel.int.
  140.0056 31 26
  140.0089 20 17
  140.0123 20 17
  140.0139 20 17
  191.1785 20 17
  196.0316 51 43
  196.0335 20 17
  196.0355 41 34
  196.0375 31 26
  196.0395 31 26
  196.0414 41 34
  196.0493 20 17
  217.186 31 26
  217.188 41 34
  217.1901 31 26
  217.1922 61 51
  217.1943 41 34
  217.1964 71 59
  217.1984 61 51
  217.2005 82 68
  217.2026 41 34
  217.2047 20 17
  218.7399 20 17
  245.1871 20 17
  257.2176 41 34
  257.2244 31 26
  257.2289 20 17
  257.2334 51 43
  257.2357 41 34
  261.161 20 17
  261.1633 20 17
  261.1701 20 17
  261.1724 51 43
  261.1747 163 136
  261.1769 92 77
  261.1792 133 111
  261.1815 153 128
  261.1838 163 136
  261.1861 122 102
  261.1884 184 153
  261.1906 153 128
  261.1929 235 196
  261.1952 82 68
  261.1975 102 85
  261.1997 51 43
  261.202 41 34
  261.2043 20 17
  261.2134 20 17
  265.2447 41 34
  265.2493 20 17
  265.2516 20 17
  265.2539 51 43
  265.2585 41 34
  273.2249 20 17
  275.2296 20 17
  275.232 20 17
  275.2343 61 51
  275.239 20 17
  275.2413 31 26
  275.246 20 17
  275.2484 31 26
  283.2032 20 17
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  301.1937 20 17
  301.1961 51 43
  301.201 61 51
  301.2035 82 68
  301.2059 51 43
  301.2084 61 51
  301.2108 275 229
  301.2133 92 77
  301.2157 143 119
  301.2182 194 162
  301.2206 163 136
  301.2231 163 136
  301.2255 102 85
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  301.2402 20 17
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  319.2036 86 72
  319.2061 78 65
  319.2086 266 222
  319.2111 144 120
  319.2137 413 344
  319.2162 703 586
  319.2187 744 620
  319.2212 818 682
  319.2237 1040 867
  319.2262 1052 877
  319.2288 1176 981
  319.2313 1198 999
  319.2338 895 746
  319.2363 760 634
  319.2389 467 389
  319.2414 535 446
  319.2439 312 260
  319.2464 191 159
  319.2489 178 148
  319.2515 123 103
  319.254 45 38
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  319.259 34 28
  319.2716 11 9
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  319.6322 11 9
  319.7861 22 18
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  320.243 20 17
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  462.2838 154 128
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  462.296 257 214
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  462.3111 123 103
  462.3142 186 155
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  764.5151 650 542
  764.519 1018 849
  764.5229 841 701
  764.5268 877 731
  764.5307 1001 835
  764.5346 787 656
  764.5385 956 797
  764.5424 822 685
  764.5463 777 648
  764.5502 719 600
  764.5541 777 648
  764.558 626 522
  764.5619 443 369
  764.5658 323 269
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  764.5736 151 126
  764.5775 128 107
  764.5814 69 58
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  764.5931 12 10
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  764.6049 11 9
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//