ACCESSION: MSBNK-RIKEN_IMS-LQA00260
RECORD_TITLE: PE(18:1/20-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$NAME: PE(18:1/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 782.055
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C43H76NO9P/c1-2-3-4-5-6-7-8-9-13-16-19-22-25-28-31-34-42(46)50-39-41(40-52-54(48,49)51-38-36-44)53-43(47)35-32-29-26-23-20-17-14-11-10-12-15-18-21-24-27-30-33-37-45/h9-10,12-14,17-18,21,23,26,41,45H,2-8,11,15-16,19-20,22,24-25,27-40,44H2,1H3,(H,48,49)/b12-10-,13-9-,17-14-,21-18-,26-23-
CH$LINK: INCHIKEY YQTDBHMDOXFRPB-XBTVFBAPSA-N
CH$LINK: PUBCHEM CID:134782292

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$FOCUSED_ION: PRECURSOR_M/Z 780.5184935
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0058100900-bd86d965e2f2725ed43e
PK$NUM_PEAK: 286
PK$PEAK: m/z int. rel.int.
  140.0076 41 25
  140.011 20 12
  140.0127 20 12
  140.0143 51 32
  140.0193 31 19
  174.1096 20 12
  177.0899 20 12
  177.1688 20 12
  196.0242 20 12
  196.0301 31 19
  196.0321 51 32
  196.0341 31 19
  196.0361 61 38
  196.038 31 19
  196.04 71 44
  196.042 51 32
  196.044 41 25
  196.0459 31 19
  196.0519 31 19
  199.6022 20 12
  217.1928 31 19
  225.1813 20 12
  227.21 20 12
  228.2128 20 12
  241.0124 20 12
  241.0168 20 12
  243.1946 20 12
  243.199 20 12
  245.2055 20 12
  245.2121 20 12
  245.2188 20 12
  245.221 20 12
  245.2254 20 12
  245.2276 31 19
  245.2298 51 32
  245.232 31 19
  245.2364 31 19
  245.2386 20 12
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  253.2105 20 12
  255.2217 20 12
  255.224 20 12
  255.2263 20 12
  255.2308 20 12
  255.233 31 19
  255.2353 20 12
  257.2228 31 19
  257.2296 20 12
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  263.2156 20 12
  268.2389 20 12
  273.2116 20 12
  273.214 20 12
  273.2163 31 19
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  273.2209 20 12
  273.2233 20 12
  273.2256 51 32
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  273.2326 31 19
  273.2373 31 19
  275.2234 20 12
  275.2257 51 32
  275.228 41 25
  275.2304 20 12
  275.2327 62 39
  275.235 41 25
  275.2374 31 19
  275.2397 82 51
  275.2421 103 64
  275.2444 61 38
  275.2468 31 19
  275.2515 64 40
  278.8305 21 13
  280.3759 21 13
  280.3995 21 13
  281.2176 21 13
  281.2224 62 39
  281.2247 33 21
  281.2271 32 20
  281.2295 43 27
  281.2318 235 146
  281.2342 185 115
  281.2365 359 223
  281.2389 504 313
  281.2413 462 287
  281.2437 735 457
  281.246 735 457
  281.2484 710 441
  281.2507 711 442
  281.2531 719 447
  281.2555 609 378
  281.2578 336 209
  281.2602 357 222
  281.2626 229 142
  281.265 217 135
  281.2673 33 21
  281.2697 88 55
  281.272 22 14
  281.2744 32 20
  281.2768 22 14
  281.2791 11 7
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  281.2839 20 12
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  289.2024 20 12
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  289.2144 41 25
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  289.224 41 25
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  289.2312 20 12
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  301.1921 20 12
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  301.2043 31 19
  301.2068 82 51
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  301.2117 143 89
  301.2141 163 101
  301.2166 82 51
  301.219 122 76
  301.2215 214 133
  301.2239 122 76
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  301.2313 31 19
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  301.2386 20 12
  315.066 22 14
  317.211 20 12
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  318.2648 22 14
  318.285 21 13
  319.0507 22 14
  319.1767 21 13
  319.1893 43 27
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  319.2019 44 27
  319.2044 81 50
  319.2069 116 72
  319.2095 292 181
  319.212 467 290
  319.2145 517 321
  319.217 791 491
  319.2195 1304 810
  319.2221 1071 665
  319.2246 1093 679
  319.2271 1174 729
  319.2296 1608 999
  319.2321 1269 788
  319.2347 1105 687
  319.2372 979 608
  319.2397 728 452
  319.2422 549 341
  319.2448 352 219
  319.2473 184 114
  319.2498 195 121
  319.2523 172 107
  319.2549 47 29
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  319.2649 11 7
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  478.2721 20 12
  478.2751 82 51
  478.2782 92 57
  478.2813 143 89
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  478.2875 82 51
  478.2906 133 83
  478.2936 194 121
  478.2968 194 121
  478.2998 102 63
  478.3029 71 44
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  478.3183 41 25
  478.3214 20 12
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  778.0516 20 12
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//