ACCESSION: MSBNK-RIKEN_IMS-LQA00285
RECORD_TITLE: PE(18:2e/17,18-EpETE); 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$NAME: PE(18:2e/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₈P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-6-7-8-9-10-11-12-13-17-20-23-26-29-32-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-31-28-25-22-19-16-14-15-18-21-24-27-30-33-42-41(4-2)52-42/h14,16,18,21-23,25-27,30,32,36,40-42H,3-13,15,17,19-20,24,28-29,31,33-35,37-39,44H2,1-2H3,(H,46,47)/b16-14-,21-18-,25-22-,26-23-,30-27-,36-32-
CH$LINK: INCHIKEY AZQWYJAUBKLLFP-FSDOYCHBSA-N
CH$LINK: PUBCHEM CID:134720116

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$FOCUSED_ION: PRECURSOR_M/Z 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0044400900-553e21fc8d16bc274f44
PK$NUM_PEAK: 263
PK$PEAK: m/z int. rel.int.
  78.95912 31 41
  78.96288 41 55
  135.1227 20 27
  140.0061 20 27
  140.0095 31 41
  140.0111 20 27
  149.1287 20 27
  161.1365 20 27
  173.1373 20 27
  181.1157 20 27
  181.1176 20 27
  189.1594 20 27
  196.0321 41 55
  196.0341 51 68
  196.0361 51 68
  196.038 41 55
  196.04 71 95
  196.042 20 27
  196.0519 20 27
  201.1581 31 41
  201.1601 20 27
  201.1661 41 55
  201.1681 41 55
  201.1741 20 27
  215.1659 41 55
  215.168 41 55
  215.17 31 41
  215.1721 82 109
  215.1742 20 27
  215.1763 92 123
  215.1783 92 123
  215.1804 71 95
  215.1825 41 55
  215.1845 51 68
  215.1866 61 81
  215.1887 31 41
  215.1908 31 41
  225.1812 20 27
  225.1854 20 27
  225.1875 31 41
  225.196 20 27
  226.1902 20 27
  226.1923 20 27
  226.1944 20 27
  227.1971 20 27
  229.1601 20 27
  229.1665 20 27
  233.148 20 27
  247.1668 31 41
  253.2081 41 55
  253.2149 20 27
  253.2171 31 41
  253.2193 20 27
  253.2261 20 27
  254.2217 20 27
  255.199 31 41
  255.2013 71 95
  255.2035 82 109
  255.2058 51 68
  255.208 92 123
  255.2103 92 123
  255.2126 61 81
  255.2148 122 163
  255.2171 51 68
  255.2193 112 149
  255.2216 61 81
  255.2238 41 55
  255.2283 20 27
  255.2351 20 27
  255.2419 20 27
  259.1542 20 27
  259.1565 41 55
  259.1588 51 68
  259.1611 61 81
  259.1633 102 136
  259.1656 20 27
  259.1679 92 123
  259.1701 153 204
  259.1724 92 123
  259.1747 61 81
  259.177 61 81
  259.1792 61 81
  259.1838 31 41
  259.186 31 41
  259.1929 20 27
  265.2383 20 27
  265.2429 41 55
  265.2452 31 41
  265.2498 20 27
  265.2567 82 109
  265.259 31 41
  265.2705 20 27
  273.2067 20 27
  273.209 41 55
  273.2137 20 27
  273.2161 41 55
  273.2184 71 95
  273.2207 61 81
  273.2231 71 95
  273.2254 71 95
  273.2277 51 68
  273.2347 20 27
  273.2371 51 68
  273.2394 20 27
  273.2417 20 27
  281.2268 20 27
  281.241 20 27
  281.2434 20 27
  299.1774 20 27
  299.1847 31 41
  299.1871 31 41
  299.1896 31 41
  299.192 82 109
  299.1945 122 163
  299.1969 71 95
  299.1993 71 95
  299.2018 51 68
  299.2042 112 149
  299.2067 122 163
  299.2091 133 177
  299.2115 41 55
  299.2213 21 28
  299.2286 20 27
  300.3842 21 28
  315.1909 21 28
  315.1984 31 41
  317.0297 21 28
  317.183 51 68
  317.1855 52 69
  317.188 21 28
  317.1905 95 127
  317.193 73 97
  317.1955 138 184
  317.1981 127 169
  317.2006 284 379
  317.2031 274 365
  317.2056 361 481
  317.2081 436 582
  317.2106 625 834
  317.2131 499 666
  317.2156 309 412
  317.2181 424 566
  317.2207 255 340
  317.2232 329 439
  317.2257 211 281
  317.2282 96 128
  317.2307 106 141
  317.2332 85 113
  317.2357 75 100
  317.2408 53 71
  317.2433 31 41
  317.9021 11 15
  318.2065 20 27
  343.2302 20 27
  343.2407 21 28
  401.2405 20 27
  401.2546 20 27
  419.2409 20 27
  444.2612 20 27
  444.2641 20 27
  444.2671 31 41
  444.2701 20 27
  444.2731 51 68
  444.276 61 81
  444.279 112 149
  444.282 122 163
  444.285 133 177
  444.2879 51 68
  444.2909 61 81
  444.2939 122 163
  444.2968 122 163
  444.2998 51 68
  444.3028 31 41
  444.3058 41 55
  444.3087 51 68
  444.3117 20 27
  444.3236 42 56
  450.2709 21 28
  460.8322 21 28
  462.2538 20 27
  462.2629 31 41
  462.2659 41 55
  462.269 63 84
  462.272 42 56
  462.2751 135 180
  462.2781 200 267
  462.2811 105 140
  462.2841 136 181
  462.2872 190 253
  462.2902 264 352
  462.2932 287 383
  462.2963 254 339
  462.2993 211 281
  462.3023 379 506
  462.3054 190 253
  462.3084 294 392
  462.3115 157 209
  462.3145 240 320
  462.3175 104 139
  462.3206 156 208
  462.3236 63 84
  462.3266 21 28
  462.3297 11 15
  462.3327 41 55
  462.3357 31 41
  462.3418 31 41
  462.3448 20 27
  462.36 11 15
  688.4574 20 27
  688.4648 20 27
  688.4722 20 27
  688.4796 20 27
  688.4907 41 55
  688.4981 51 68
  688.5018 31 41
  688.5055 73 97
  688.5092 20 27
  688.5166 31 41
  688.5203 20 27
  760.1128 21 28
  760.1517 20 27
  762.4252 21 28
  762.437 21 28
  762.4409 62 83
  762.4447 104 139
  762.4486 94 125
  762.4525 125 167
  762.4564 135 180
  762.4603 75 100
  762.4642 192 256
  762.4681 195 260
  762.472 175 233
  762.4759 271 361
  762.4798 196 261
  762.4837 417 556
  762.4876 451 602
  762.4915 322 429
  762.4954 440 587
  762.4993 589 786
  762.5032 544 726
  762.5071 541 722
  762.511 749 999
  762.5148 533 711
  762.5187 698 931
  762.5226 614 819
  762.5266 719 959
  762.5305 496 662
  762.5344 521 695
  762.5382 330 440
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  762.5499 243 324
  762.5538 132 176
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  762.5655 55 73
  762.5694 32 43
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  762.5772 22 29
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  763.4853 20 27
  763.5282 53 71
//