ACCESSION: MSBNK-RIKEN_IMS-LQA00251
RECORD_TITLE: PE(18:1/12-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$NAME: PE(18:1/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₃H₇₆NO₉P
CH$EXACT_MASS: 781.525767
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO9P/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/h14-15,20-21,23-25,28-29,33,40-41,45H,3-13,16-19,22,26-27,30-32,34-39,44H2,1-2H3,(H,48,49)/b15-14-,23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY YZNFIOHFGCFLRE-WXUONEJYSA-N
CH$LINK: PUBCHEM CID:134783251

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$SPLASH: splash10-001i-0033000900-9b83dbfc57bdc5d94081
PK$NUM_PEAK: 323
PK$PEAK: m/z int. rel.int.
  78.95496 20 10
  78.95872 20 10
  78.95997 41 21
  78.96248 20 10
  96.96949 31 16
  135.1126 31 16
  135.1175 41 21
  135.1192 20 10
  135.1224 20 10
  140.0058 41 21
  140.0092 31 16
  140.0108 31 16
  140.0125 20 10
  140.0142 20 10
  140.0159 20 10
  163.1035 20 10
  163.1089 51 26
  163.1143 41 21
  163.1161 20 10
  163.1215 20 10
  178.5461 20 10
  179.0932 20 10
  179.097 61 31
  179.0989 71 36
  179.1008 173 87
  179.1027 204 102
  179.1046 112 56
  179.1064 184 92
  179.1083 143 72
  179.1102 122 61
  179.1121 92 46
  179.114 143 72
  179.1159 51 26
  179.1178 31 16
  179.1216 20 10
  179.1234 20 10
  196.028 20 10
  196.032 61 31
  196.034 41 21
  196.0359 71 36
  196.0379 51 26
  196.0399 31 16
  196.0419 61 31
  196.0438 20 10
  196.0458 41 21
  203.1742 31 16
  203.1782 20 10
  203.1822 41 21
  207.1007 31 16
  208.0989 20 10
  208.1009 31 16
  208.103 20 10
  208.105 31 16
  208.107 51 26
  208.1091 92 46
  208.1111 61 31
  208.1131 41 21
  208.1152 41 21
  208.1193 31 16
  208.1274 20 10
  214.0517 20 10
  253.1992 20 10
  253.2059 20 10
  253.2104 20 10
  253.2194 20 10
  253.2217 31 16
  253.2239 20 10
  255.2149 20 10
  255.2194 20 10
  255.2216 61 31
  255.2239 31 16
  255.2262 61 31
  255.2284 61 31
  255.2307 71 36
  255.2329 112 56
  255.2352 71 36
  255.2374 51 26
  255.2397 51 26
  255.2442 20 10
  257.2091 20 10
  257.2114 41 21
  257.2137 20 10
  257.2159 31 16
  257.2182 41 21
  257.2204 82 41
  257.2227 112 56
  257.2249 122 61
  257.2272 122 61
  257.2295 122 61
  257.2318 92 46
  257.234 61 31
  257.2363 112 56
  257.2385 31 16
  257.2408 41 21
  257.2431 41 21
  257.2453 41 21
  258.2216 20 10
  258.2284 20 10
  275.2326 31 16
  275.2397 42 21
  275.242 21 11
  280.3593 42 21
  280.3758 21 11
  281.0566 21 11
  281.2151 21 11
  281.2223 53 27
  281.2246 11 6
  281.227 42 21
  281.2294 66 33
  281.2317 149 75
  281.2341 269 135
  281.2365 367 184
  281.2388 468 235
  281.2412 555 278
  281.2436 606 304
  281.2459 731 367
  281.2483 1003 503
  281.2506 795 399
  281.253 816 409
  281.2554 665 334
  281.2578 525 263
  281.2601 338 170
  281.2625 229 115
  281.2649 164 82
  281.2672 98 49
  281.2696 22 11
  281.2719 66 33
  281.2743 54 27
  281.2767 32 16
  281.2862 11 6
  281.4187 11 6
  281.6128 11 6
  281.9302 11 6
  282.2477 31 16
  282.2549 20 10
  284.7113 11 6
  301.1993 51 26
  301.2018 61 31
  301.2042 82 41
  301.2067 71 36
  301.2091 133 67
  301.2116 122 61
  301.214 204 102
  301.2165 122 61
  301.2189 112 56
  301.2214 133 67
  301.2238 173 87
  301.2263 112 56
  301.2287 122 61
  301.2312 51 26
  301.2336 51 26
  306.2476 21 11
  318.2169 21 11
  318.2798 21 11
  319.1615 21 11
  319.1943 42 21
  319.1993 32 16
  319.2018 22 11
  319.2043 54 27
  319.2069 97 49
  319.2094 86 43
  319.2119 271 136
  319.2144 303 152
  319.2169 412 207
  319.2195 607 305
  319.222 738 370
  319.2245 762 382
  319.2271 864 434
  319.2296 896 450
  319.2321 678 340
  319.2346 696 349
  319.2371 534 268
  319.2397 360 181
  319.2422 241 121
  319.2447 174 87
  319.2472 120 60
  319.2497 77 39
  319.2523 55 28
  319.2548 22 11
  319.2573 43 22
  319.2598 11 6
  319.2674 11 6
  319.2699 11 6
  319.2749 11 6
  319.5347 11 6
  319.6936 11 6
  320.2312 20 10
  333.2275 20 10
  343.2307 20 10
  391.209 20 10
  391.223 20 10
  391.2258 20 10
  391.2286 31 16
  391.2314 51 26
  391.2342 41 21
  391.237 31 16
  391.2397 20 10
  409.231 20 10
  409.2424 20 10
  409.2567 20 10
  417.2275 20 10
  437.2003 31 16
  460.2699 20 10
  460.2759 51 26
  460.279 31 16
  460.282 31 16
  460.285 31 16
  460.288 20 10
  460.2941 31 16
  460.3062 31 16
  478.2628 31 16
  478.269 51 26
  478.2721 61 31
  478.2751 51 26
  478.2783 51 26
  478.2813 122 61
  478.2844 133 67
  478.2875 153 77
  478.2906 133 67
  478.2937 82 41
  478.2968 122 61
  478.2998 112 56
  478.3029 122 61
  478.306 112 56
  478.3091 92 46
  478.3122 71 36
  478.3153 71 36
  478.3184 31 16
  478.3214 20 10
  478.3276 31 16
  478.3369 31 16
  498.2529 20 10
  498.2592 20 10
  498.2623 31 16
  498.2718 31 16
  516.261 20 10
  516.2642 20 10
  516.2739 20 10
  516.2899 20 10
  587.3694 20 10
  669.4412 20 10
  693.4218 20 10
  693.4293 41 21
  693.4404 51 26
  693.4478 31 16
  693.4515 51 26
  693.4553 20 10
  693.459 31 16
  693.4627 31 16
  693.4702 20 10
  693.4739 31 16
  693.4775 61 31
  693.4887 31 16
  706.5096 20 10
  762.525 20 10
  778.0598 20 10
  778.1069 20 10
  780.419 20 10
  780.4387 20 10
  780.4427 20 10
  780.4545 12 6
  780.4624 103 52
  780.4663 169 85
  780.4703 151 76
  780.4742 231 116
  780.4781 351 176
  780.4821 477 239
  780.486 449 225
  780.49 718 360
  780.4939 905 454
  780.4979 974 489
  780.5018 971 487
  780.5057 1498 752
  780.5097 1344 674
  780.5136 1612 809
  780.5176 1757 882
  780.5215 1728 867
  780.5255 1797 902
  780.5294 1991 999
  780.5333 1684 845
  780.5373 1527 766
  780.5412 1388 696
  780.5452 1371 688
  780.5491 1403 704
  780.553 884 444
  780.557 879 441
  780.5609 593 298
  780.5649 554 278
  780.5688 391 196
  780.5728 215 108
  780.5767 162 81
  780.5806 149 75
  780.5846 50 25
  780.5885 89 45
  780.5925 61 31
  780.5964 48 24
  780.6003 25 13
  780.6122 20 10
  780.6279 23 12
  780.7659 13 7
  781.46 31 16
  781.4639 20 10
  781.4797 41 21
  781.4836 20 10
  781.4876 20 10
  781.4915 20 10
  781.4994 63 32
  781.5034 20 10
  781.5073 31 16
  781.5112 41 21
  781.5152 71 36
  781.5192 71 36
  781.5231 31 16
  781.5309 31 16
  781.5389 51 26
  781.5428 31 16
  781.5468 41 21
  781.5507 20 10
  781.5546 20 10
  781.5586 20 10
  781.5625 20 10
  781.9294 20 10
  786.9799 20 10
//