ACCESSION: MSBNK-RIKEN_IMS-LQA00193
RECORD_TITLE: PE(16:0e/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$NAME: PE(16:0e/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C₄₁H₇₆NO₈P
CH$EXACT_MASS: 741.530852
CH$SMILES: CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/b21-18-,24-20-,27-23-,32-28+
CH$LINK: INCHIKEY STAPRPTUZGZBLD-QQGSTFQISA-N
CH$LINK: PUBCHEM CID:134767938

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$FOCUSED_ION: PRECURSOR_M/Z 740.5235789
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0105200900-6510674f857b096c0c42
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  135.1095 20 17
  135.1128 41 35
  135.1144 20 17
  135.1161 41 35
  135.1177 31 26
  135.1194 31 26
  137.1261 20 17
  139.1093 31 26
  139.1209 20 17
  163.1073 41 35
  163.1091 51 43
  163.1109 31 26
  163.1127 41 35
  163.1145 20 17
  177.0937 20 17
  177.1012 21 18
  179.0915 20 17
  179.0953 41 35
  179.0972 42 36
  179.0991 103 87
  179.101 62 52
  179.1028 206 174
  179.1047 247 209
  179.1066 184 156
  179.1085 237 200
  179.1104 204 173
  179.1123 154 130
  179.1142 82 69
  179.116 71 60
  179.1179 61 52
  179.1198 61 52
  179.1217 31 26
  179.1255 20 17
  179.1312 20 17
  180.0388 20 17
  191.1791 20 17
  203.1743 20 17
  203.1763 20 17
  203.1824 20 17
  203.1844 31 26
  208.0929 20 17
  208.099 41 35
  208.1011 20 17
  208.1031 31 26
  208.1051 20 17
  208.1072 20 17
  208.1092 20 17
  208.1113 102 86
  208.1133 51 43
  208.1153 61 52
  208.1174 31 26
  208.1194 20 17
  208.1214 31 26
  255.2307 20 17
  257.2137 31 26
  257.216 41 35
  257.2182 71 60
  257.2205 102 86
  257.2228 82 69
  257.225 82 69
  257.2273 82 69
  257.2296 102 86
  257.2318 31 26
  257.2341 71 60
  257.2364 61 52
  257.2386 41 35
  257.2409 20 17
  257.2522 20 17
  275.2303 20 17
  275.2327 20 17
  275.2373 41 35
  301.1969 20 17
  301.1993 41 35
  301.2018 41 35
  301.2043 92 78
  301.2067 102 86
  301.2091 71 60
  301.2116 204 173
  301.2141 112 95
  301.2165 184 156
  301.2189 184 156
  301.2214 214 181
  301.2238 143 121
  301.2263 133 113
  301.2287 92 78
  301.2312 71 60
  301.2336 41 35
  301.2385 20 17
  301.241 20 17
  301.2459 20 17
  301.2483 20 17
  303.2131 20 17
  304.9403 21 18
  318.2295 31 26
  318.237 21 18
  318.2396 20 17
  318.2597 21 18
  318.4636 21 18
  319.1514 21 18
  319.1917 21 18
  319.1968 31 26
  319.1993 41 35
  319.2018 32 27
  319.2043 54 46
  319.2068 54 46
  319.2094 172 145
  319.2119 183 155
  319.2144 290 245
  319.2169 447 378
  319.2195 553 468
  319.222 489 414
  319.2245 723 612
  319.227 775 656
  319.2296 772 653
  319.2321 837 708
  319.2346 598 506
  319.2371 424 359
  319.2396 422 357
  319.2421 326 276
  319.2447 239 202
  319.2472 76 64
  319.2497 130 110
  319.2522 21 18
  319.2548 75 63
  319.2573 21 18
  319.2598 21 18
  319.2623 11 9
  319.2699 11 9
  319.517 11 9
  320.2337 21 18
  321.2242 20 17
  321.2318 20 17
  321.2343 31 26
  321.2368 61 52
  321.2394 112 95
  321.2419 51 43
  321.2444 61 52
  321.247 41 35
  321.2495 41 35
  321.2546 31 26
  321.2596 31 26
  377.2398 20 17
  377.2453 31 26
  377.248 20 17
  377.2507 20 17
  377.2535 31 26
  377.2562 41 35
  377.259 31 26
  377.2699 31 26
  420.259 31 26
  420.2619 20 17
  420.2648 20 17
  420.2677 61 52
  420.2706 20 17
  420.2735 51 43
  420.2793 102 86
  420.2822 122 103
  420.2851 143 121
  420.2879 102 86
  420.2908 102 86
  420.2937 102 86
  420.2966 82 69
  420.2995 41 35
  420.3024 41 35
  420.3053 112 95
  420.3111 31 26
  420.314 31 26
  420.3169 20 17
  420.3198 20 17
  436.2713 20 17
  436.2772 20 17
  436.2801 20 17
  436.2831 31 26
  436.286 20 17
  436.2978 20 17
  436.3008 41 35
  436.9287 21 18
  436.97 21 18
  437.3063 21 18
  437.9941 21 18
  438.2215 21 18
  438.2658 31 26
  438.2688 93 79
  438.2717 20 17
  438.2747 124 105
  438.2776 52 44
  438.2806 125 106
  438.2835 146 124
  438.2865 263 222
  438.2894 210 178
  438.2924 326 276
  438.2953 209 177
  438.2983 463 392
  438.3012 337 285
  438.3042 369 312
  438.3072 242 205
  438.3101 296 250
  438.3131 274 232
  438.316 116 98
  438.319 137 116
  438.3219 104 88
  438.3249 84 71
  438.3279 20 17
  438.3308 31 26
  438.3337 21 18
  438.3367 21 18
  547.341 20 17
  547.3509 20 17
  547.3608 20 17
  547.3773 20 17
  547.3806 20 17
  547.3905 20 17
  722.5417 20 17
  738.2177 20 17
  740.2509 21 18
  740.416 22 19
  740.4467 20 17
  740.4582 41 35
  740.462 53 45
  740.4659 53 45
  740.4697 11 9
  740.4735 11 9
  740.4774 86 73
  740.4812 54 46
  740.485 219 185
  740.4889 197 167
  740.4927 308 261
  740.4966 403 341
  740.5004 479 405
  740.5043 437 370
  740.5081 675 571
  740.5119 703 595
  740.5157 906 766
  740.5196 852 721
  740.5234 1023 865
  740.5273 1056 893
  740.5311 1104 934
  740.535 1092 924
  740.5388 1181 999
  740.5427 903 764
  740.5465 829 701
  740.5504 995 842
  740.5542 617 522
  740.558 465 393
  740.5618 431 365
  740.5657 399 338
  740.5695 235 199
  740.5734 234 198
  740.5772 128 108
  740.5811 94 80
  740.5849 45 38
  740.5887 12 10
  740.5926 23 19
  740.6041 35 30
  740.6079 20 17
  741.476 12 10
  741.499 20 17
  741.5029 20 17
  741.5106 20 17
  741.5182 41 35
  741.5259 41 35
  741.5298 31 26
  741.5336 41 35
  741.5375 20 17
  741.5413 20 17
  741.5452 61 52
  741.549 41 35
  741.5528 41 35
  741.572 31 26
  741.5759 20 17
//