ACCESSION: MSBNK-RIKEN_IMS-LQA00250
RECORD_TITLE: PE(18:1/12-HEPE); 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$NAME: PE(18:1/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₄NO₉P
CH$EXACT_MASS: 779.510117
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-20-19-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h6,8,14-15,20-21,23-25,28-29,33,40-41,45H,3-5,7,9-13,16-19,22,26-27,30-32,34-39,44H2,1-2H3,(H,48,49)/b8-6-,15-14-,23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY NBDOVCKTMSWUHJ-XWDIIIDDSA-N
CH$LINK: PUBCHEM CID:134751619

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$FOCUSED_ION: PRECURSOR_M/Z 778.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0143000900-88383e93ad77a4a7cace
PK$NUM_PEAK: 321
PK$PEAK: m/z int. rel.int.
  78.95579 10 10
  78.95955 10 10
  78.96206 10 10
  78.96582 10 10
  93.0781 10 10
  107.0847 15 14
  107.0891 15 14
  109.0988 15 14
  109.1003 10 10
  109.1017 10 10
  109.1032 15 14
  109.1047 10 10
  121.1018 10 10
  135.1085 10 10
  135.1101 15 14
  135.115 10 10
  135.1167 20 19
  135.1183 20 19
  135.1199 10 10
  135.1232 10 10
  140.0016 10 10
  140.0033 10 10
  140.0066 15 14
  140.0083 10 10
  140.01 41 39
  140.0116 10 10
  140.0133 20 19
  140.015 41 39
  140.0183 25 24
  163.1078 10 10
  163.1096 10 10
  163.1114 31 30
  163.1132 25 24
  163.115 10 10
  163.1168 10 10
  178.0399 10 10
  179.0939 20 19
  179.0958 20 19
  179.0977 20 19
  179.0996 41 39
  179.1015 97 93
  179.1033 143 137
  179.1052 153 146
  179.1071 143 137
  179.109 122 117
  179.1109 122 117
  179.1128 107 102
  179.1147 61 58
  179.1166 20 19
  179.1185 15 14
  179.1241 10 10
  180.115 10 10
  180.1169 10 10
  181.1219 10 10
  196.0267 20 19
  196.0306 51 49
  196.0326 31 30
  196.0346 51 49
  196.0366 51 49
  196.0385 36 34
  196.0405 41 39
  196.0425 25 24
  196.0445 31 30
  196.0464 20 19
  196.0484 15 14
  196.0504 10 10
  201.1526 15 14
  201.1606 10 10
  201.1626 15 14
  201.1666 10 10
  201.1706 10 10
  201.1726 15 14
  207.0952 46 44
  207.0972 10 10
  207.0993 10 10
  207.1094 20 19
  207.1155 10 10
  208.0934 10 10
  208.0995 25 24
  208.1015 15 14
  208.1036 31 30
  208.1056 36 34
  208.1076 51 49
  208.1097 66 63
  208.1117 31 30
  208.1137 56 53
  208.1158 25 24
  208.1178 15 14
  208.1198 20 19
  208.1219 15 14
  225.1796 10 10
  227.1827 10 10
  255.1928 10 10
  255.195 10 10
  255.1973 25 24
  255.1995 25 24
  255.2018 41 39
  255.204 66 63
  255.2063 76 73
  255.2085 56 53
  255.2108 97 93
  255.213 92 88
  255.2153 51 49
  255.2176 31 30
  255.2198 36 34
  255.2221 20 19
  255.2243 41 39
  255.2266 10 10
  255.2288 10 10
  255.2311 10 10
  255.2333 20 19
  255.2401 15 14
  273.2166 20 19
  273.2189 15 14
  273.2306 20 19
  273.2375 10 10
  281.1871 10 10
  281.206 10 10
  281.2178 15 14
  281.2202 16 15
  281.2226 37 35
  281.2249 26 25
  281.2273 83 79
  281.2297 111 106
  281.232 158 151
  281.2344 185 177
  281.2368 254 243
  281.2391 367 351
  281.2415 465 444
  281.2439 497 475
  281.2462 600 573
  281.2486 675 645
  281.251 686 655
  281.2533 568 542
  281.2557 403 385
  281.2581 295 282
  281.2604 274 262
  281.2628 193 184
  281.2652 59 56
  281.2675 96 92
  281.2699 43 41
  281.2723 32 31
  281.2746 32 31
  281.2794 10 10
  282.2528 10 10
  299.1827 15 14
  299.1852 20 19
  299.1876 31 30
  299.1901 51 49
  299.1925 36 34
  299.1949 66 63
  299.1974 51 49
  299.1998 66 63
  299.2023 97 93
  299.2047 107 102
  299.2072 71 68
  299.2096 61 58
  299.212 36 34
  299.2145 20 19
  299.2169 20 19
  299.2194 25 24
  299.2242 31 30
  306.112 10 10
  316.2217 26 25
  316.7865 10 10
  317.1784 21 20
  317.1809 16 15
  317.1834 42 40
  317.186 16 15
  317.1885 32 31
  317.191 147 140
  317.1935 142 136
  317.196 89 85
  317.1985 250 239
  317.201 362 346
  317.2036 382 365
  317.2061 517 494
  317.2086 501 478
  317.2111 518 495
  317.2136 566 541
  317.2161 426 407
  317.2186 392 374
  317.2211 324 309
  317.2237 261 249
  317.2262 175 167
  317.2287 128 122
  317.2312 59 56
  317.2337 70 67
  317.2362 43 41
  317.2387 43 41
  317.2412 21 20
  317.2438 16 15
  317.2463 27 26
  317.2488 10 10
  331.2267 10 10
  331.2293 10 10
  447.327 10 10
  460.2572 10 10
  460.2663 15 14
  460.2693 10 10
  460.2723 20 19
  460.2754 25 24
  460.2784 20 19
  460.2814 10 10
  460.2845 10 10
  460.2875 10 10
  460.2905 10 10
  460.2935 10 10
  460.2996 20 19
  478.2529 10 10
  478.256 10 10
  478.2591 15 14
  478.2622 15 14
  478.2653 15 14
  478.2683 31 30
  478.2714 31 30
  478.2745 41 39
  478.2776 87 83
  478.2807 82 78
  478.2838 92 88
  478.2869 92 88
  478.2899 112 107
  478.293 107 102
  478.2961 158 151
  478.2992 66 63
  478.3023 158 151
  478.3054 76 73
  478.3085 66 63
  478.3116 61 58
  478.3146 41 39
  478.3177 25 24
  478.3208 10 10
  478.3239 36 34
  478.327 10 10
  496.2291 10 10
  496.2448 15 14
  496.2511 15 14
  496.2574 10 10
  514.2488 10 10
  514.252 10 10
  514.2552 10 10
  514.2648 20 19
  514.268 20 19
  514.2776 10 10
  515.2604 10 10
  553.2917 10 10
  587.3442 10 10
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  587.3544 15 14
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  587.3818 10 10
  628.5536 10 10
  669.4175 10 10
  776.0317 10 10
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  776.0671 10 10
  776.0868 11 11
  778.4194 10 10
  778.4234 25 24
  778.4273 10 10
  778.4313 46 44
  778.4352 41 39
  778.4391 10 10
  778.4431 33 32
  778.447 33 32
  778.4509 67 64
  778.4549 137 131
  778.4588 154 147
  778.4628 248 237
  778.4667 306 292
  778.4706 299 286
  778.4745 418 399
  778.4785 550 525
  778.4824 701 670
  778.4864 668 638
  778.4903 832 795
  778.4943 905 864
  778.4982 854 816
  778.5021 881 841
  778.506 1004 959
  778.51 1046 999
  778.5139 1009 964
  778.5179 1022 976
  778.5218 817 780
  778.5258 707 675
  778.5297 640 611
  778.5336 472 451
  778.5375 466 445
  778.5415 339 324
  778.5454 275 263
  778.5494 224 214
  778.5533 155 148
  778.5573 119 114
  778.5612 74 71
  778.5651 69 66
  778.569 75 72
  778.573 71 68
  778.5769 6 6
  778.5809 11 11
  778.5887 19 18
  778.5927 11 11
  778.5966 10 10
  778.6005 10 10
  779.4551 10 10
  779.459 10 10
  779.463 20 19
  779.4669 25 24
  779.4709 15 14
  779.4748 20 19
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  779.4827 25 24
  779.4866 25 24
  779.4906 36 34
  779.4945 15 14
  779.5024 15 14
  779.5142 10 10
  779.5182 15 14
  779.53 15 14
  779.5339 10 10
//