ACCESSION: MSBNK-RIKEN_IMS-LQA00290
RECORD_TITLE: PE(18:2e/20-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$NAME: PE(18:2e/20-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₈P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCO
CH$IUPAC: InChI=1S/C43H76NO8P/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/h11,13-14,17-18,21,23,25-26,28,34,38,42,45H,2-10,12,15-16,19-20,22,24,27,29-33,35-37,39-41,44H2,1H3,(H,47,48)/b13-11-,17-14-,21-18-,26-23-,28-25-,38-34-
CH$LINK: INCHIKEY MFDLBAMZJVZQIS-FJGKAVHBSA-N
CH$LINK: PUBCHEM CID:134749228

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$SPLASH: splash10-014i-0019200700-21b76db6e688c5b5fe63
PK$NUM_PEAK: 317
PK$PEAK: m/z int. rel.int.
  78.95667 10 6
  78.95917 10 6
  78.96043 25 16
  78.96168 10 6
  78.96294 10 6
  78.96419 10 6
  78.96544 10 6
  107.0857 10 6
  121.1045 10 6
  123.1126 10 6
  135.1129 10 6
  135.1179 10 6
  140.0079 15 10
  140.0095 15 10
  140.0112 10 6
  140.0129 20 13
  140.0145 20 13
  140.0162 20 13
  140.0179 31 20
  149.1357 15 10
  149.1391 10 6
  163.1452 10 6
  169.1192 10 6
  177.0882 10 6
  177.0938 15 10
  177.0957 10 6
  179.0368 15 10
  196.0302 10 6
  196.0322 31 20
  196.0342 25 16
  196.0361 41 26
  196.0381 56 36
  196.0401 51 33
  196.0421 10 6
  196.044 41 26
  196.046 31 20
  200.1588 10 6
  217.1949 10 6
  217.2011 10 6
  229.9147 10 6
  233.1545 10 6
  245.159 10 6
  245.1922 10 6
  245.1944 10 6
  245.2076 10 6
  245.2143 10 6
  245.2165 25 16
  245.2187 10 6
  245.2209 25 16
  245.2231 36 23
  245.2253 51 33
  245.2275 36 23
  245.2297 10 6
  245.2319 51 33
  245.2341 20 13
  257.2182 36 23
  257.2204 20 13
  257.2227 25 16
  257.2249 10 6
  257.2363 10 6
  257.2385 31 20
  257.2408 15 10
  265.2361 15 10
  265.2407 10 6
  265.2476 31 20
  265.2499 10 6
  265.2522 15 10
  265.2545 20 13
  265.2568 31 20
  265.2614 15 10
  265.266 10 6
  265.2682 15 10
  273.2045 10 6
  273.2091 15 10
  273.2115 10 6
  273.2138 15 10
  273.2161 46 30
  273.2184 10 6
  273.2208 51 33
  273.2231 25 16
  273.2255 46 30
  273.2278 10 6
  273.2325 20 13
  273.2348 10 6
  275.2185 10 6
  275.2232 25 16
  275.2255 25 16
  275.2279 41 26
  275.2302 41 26
  275.2325 87 56
  275.2349 31 20
  275.2372 71 46
  275.2396 61 39
  275.2419 102 66
  275.2443 46 30
  275.2466 15 10
  275.2489 20 13
  275.2513 20 13
  275.2536 15 10
  275.256 10 6
  283.2037 15 10
  283.2085 20 13
  289.1998 25 16
  289.2022 10 6
  289.2046 10 6
  289.207 25 16
  289.2094 25 16
  289.2118 51 33
  289.2142 41 26
  289.2166 36 23
  289.219 41 26
  289.2214 56 36
  289.2238 41 26
  289.2262 15 10
  289.2286 25 16
  289.231 15 10
  289.2334 15 10
  289.2382 15 10
  289.2406 10 6
  291.2285 15 10
  301.1967 20 13
  301.1992 41 26
  301.2016 46 30
  301.204 66 43
  301.2065 56 36
  301.209 153 99
  301.2114 127 82
  301.2138 122 79
  301.2163 122 79
  301.2188 133 86
  301.2212 82 53
  301.2236 102 66
  301.2261 82 53
  301.2285 41 26
  301.231 61 39
  301.2334 25 16
  301.2359 25 16
  301.2383 25 16
  301.2432 10 6
  301.2457 10 6
  317.2006 10 6
  317.2031 10 6
  317.2057 10 6
  317.2082 25 16
  317.2132 20 13
  317.2157 10 6
  317.2232 10 6
  318.2343 15 10
  318.2368 10 6
  318.2393 10 6
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  318.4659 11 7
  319.1512 11 7
  319.1537 11 7
  319.1915 21 14
  319.194 16 10
  319.1965 39 25
  319.199 56 36
  319.2016 96 62
  319.2041 107 69
  319.2066 219 141
  319.2091 293 189
  319.2117 436 281
  319.2142 680 439
  319.2167 871 562
  319.2192 1110 716
  319.2217 1266 817
  319.2243 1438 928
  319.2268 1548 999
  319.2293 1352 873
  319.2318 1525 984
  319.2343 1167 753
  319.2368 962 621
  319.2394 898 580
  319.2419 554 358
  319.2444 340 219
  319.2469 285 184
  319.2495 140 90
  319.252 75 48
  319.2545 104 67
  319.257 35 23
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  319.2621 11 7
  319.2646 12 8
  319.2671 18 12
  319.2722 16 10
  319.2772 14 9
  319.2848 6 4
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  320.2132 10 6
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  320.2309 20 13
  320.2334 15 10
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  345.2382 10 6
  401.2321 10 6
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  444.2612 15 10
  444.2642 25 16
  444.2672 46 30
  444.2701 51 33
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  444.2761 36 23
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  444.282 82 53
  444.285 71 46
  444.288 61 39
  444.291 107 69
  444.2939 92 59
  444.2969 117 76
  444.2999 92 59
  444.3029 46 30
  444.3058 41 26
  444.3088 61 39
  460.8746 10 6
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  462.263 36 23
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  462.2781 114 74
  462.2812 197 127
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  462.2933 282 182
  462.2963 271 175
  462.2994 350 226
  462.3024 272 176
  462.3055 339 219
  462.3085 277 179
  462.3115 183 118
  462.3145 178 115
  462.3176 151 97
  462.3206 109 70
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  764.5071 588 379
  764.511 709 458
  764.515 730 471
  764.5189 955 616
  764.5228 926 598
  764.5266 911 588
  764.5305 957 618
  764.5344 888 573
  764.5383 818 528
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  764.5461 771 498
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//