ACCESSION: MSBNK-RIKEN_IMS-LQA00277
RECORD_TITLE: PE(18:1e/20-HETE); 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$NAME: PE(18:1e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₈NO₈P
CH$EXACT_MASS: 768.072
CH$SMILES: CCCCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C43H78NO8P/c1-2-3-4-5-6-7-8-9-10-16-19-22-25-28-31-34-38-49-40-42(41-51-53(47,48)50-39-36-44)52-43(46)35-32-29-26-23-20-17-14-12-11-13-15-18-21-24-27-30-33-37-45/h11,13-14,17-18,21,23,26,34,38,42,45H,2-10,12,15-16,19-20,22,24-25,27-33,35-37,39-41,44H2,1H3,(H,47,48)/b13-11-,17-14-,21-18-,26-23-,38-34-
CH$LINK: INCHIKEY FGTFISUIRQWRHZ-CACGPZCKSA-N
CH$LINK: PUBCHEM CID:134729433

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$FOCUSED_ION: PRECURSOR_M/Z 766.539229
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0009200800-f20157b247906fcc33c0
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
  78.95778 51 24
  78.96029 51 24
  78.96154 20 10
  140.0094 20 10
  140.0111 31 15
  140.0128 20 10
  140.0144 31 15
  177.0937 20 10
  177.165 20 10
  179.0537 20 10
  191.0951 20 10
  191.179 20 10
  196.0301 41 20
  196.0321 31 15
  196.0341 31 15
  196.036 20 10
  196.038 20 10
  196.04 41 20
  196.042 20 10
  196.0439 20 10
  196.0479 20 10
  196.0499 20 10
  201.1721 20 10
  245.2186 20 10
  245.223 71 34
  245.2252 51 24
  245.2275 31 15
  245.2341 41 20
  245.2363 20 10
  245.2385 51 24
  245.2407 31 15
  245.2606 20 10
  257.2181 20 10
  257.2204 31 15
  257.2249 20 10
  257.2294 20 10
  257.2317 41 20
  257.2339 20 10
  257.2453 20 10
  267.2621 31 15
  267.2644 61 29
  267.2667 41 20
  267.269 20 10
  267.2759 20 10
  267.2782 20 10
  267.2805 20 10
  267.2828 20 10
  273.2091 20 10
  273.2114 20 10
  273.2184 20 10
  273.2208 31 15
  273.2231 51 24
  273.2254 20 10
  273.2278 20 10
  273.2301 20 10
  273.2324 41 20
  275.2091 20 10
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  275.2278 51 24
  275.2302 31 15
  275.2325 82 39
  275.2349 112 54
  275.2372 41 20
  275.2395 41 20
  275.2419 51 24
  275.2442 61 29
  275.2489 20 10
  275.2513 20 10
  275.2536 31 15
  289.1998 20 10
  289.2022 20 10
  289.2046 20 10
  289.207 71 34
  289.2094 20 10
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  289.2142 20 10
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  289.219 20 10
  289.2214 71 34
  289.2262 41 20
  289.2286 20 10
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  289.2454 20 10
  291.2309 20 10
  301.1991 41 20
  301.2016 41 20
  301.204 51 24
  301.2065 41 20
  301.2089 112 54
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  301.2138 143 68
  301.2163 112 54
  301.2187 133 64
  301.2212 133 64
  301.2236 153 73
  301.2261 71 34
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  301.2334 20 10
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  301.2432 20 10
  302.7979 20 10
  317.2182 22 11
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  318.476 22 11
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  319.194 33 16
  319.1965 23 11
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  319.2016 161 77
  319.2041 94 45
  319.2066 264 126
  319.2091 347 166
  319.2117 452 216
  319.2142 756 362
  319.2167 836 400
  319.2192 1221 584
  319.2217 1570 751
  319.2243 1417 678
  319.2268 1557 745
  319.2293 2088 999
  319.2318 1750 837
  319.2343 1693 810
  319.2369 1625 777
  319.2394 1019 488
  319.2419 613 293
  319.2444 507 243
  319.2469 271 130
  319.2495 259 124
  319.252 120 57
  319.2545 142 68
  319.257 119 57
  319.2596 35 17
  319.2621 24 11
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  320.2183 20 10
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  426.1713 20 10
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  446.2919 82 39
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  446.3157 82 39
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  464.2918 83 40
  464.2948 167 80
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  464.31 329 157
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  464.3313 182 87
  464.3344 182 87
  464.3374 107 51
  464.3405 75 36
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  464.8544 11 5
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  766.4908 190 91
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  766.4986 216 103
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  766.5103 392 188
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  766.5181 714 342
  766.522 804 385
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  766.5298 843 403
  766.5338 870 416
  766.5377 846 405
  766.5416 1274 610
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  766.5494 1121 536
  766.5533 1084 519
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  766.5767 454 217
  766.5806 399 191
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  766.5884 259 124
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  766.6002 140 67
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//