MassBank Record: MSBNK-RIKEN_IMS-LQA00293
ACCESSION: MSBNK-RIKEN_IMS-LQA00293
RECORD_TITLE: PE(18:2e/8-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$NAME: PE(18:2e/8-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H76NO8P
CH$EXACT_MASS: 765.530852
CH$SMILES: CCCCCCCCCCCCC\C=C/C\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC(O)\C=C/C=C\C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-26-30-34-41(45)33-29-25-23-21-14-12-10-8-6-4-2/h12,14,22-26,29-30,32-33,37,41-42,45H,3-11,13,15-21,27-28,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b14-12-,24-22-,25-23-,30-26-,33-29-,37-32-
CH$LINK: INCHIKEY
PLVINEPQWUWKME-BDBSPJFSSA-N
CH$LINK: PUBCHEM
CID:134758449
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: splash10-03di-0124201900-b8dea559b42b680701a2
PK$NUM_PEAK: 217
PK$PEAK: m/z int. rel.int.
111.0823 20 34
111.0838 20 34
127.0705 20 34
127.0753 31 53
127.0769 20 34
140.0164 20 34
155.0642 61 105
155.066 41 70
155.0677 41 70
155.0695 102 175
155.0712 112 192
155.073 61 105
155.0748 41 70
155.0765 51 87
155.0783 20 34
155.08 20 34
163.1454 20 34
163.1472 31 53
163.149 31 53
163.1508 31 53
163.1526 20 34
192.1541 20 34
196.0383 20 34
196.0403 20 34
219.6996 20 34
227.1889 20 34
227.191 20 34
227.1931 20 34
227.1953 31 53
227.1974 20 34
227.1995 20 34
227.2016 51 87
227.2038 71 122
227.2059 82 141
227.208 31 53
227.2101 20 34
227.2165 20 34
228.2045 31 53
228.2066 20 34
228.2087 20 34
228.2151 41 70
228.2172 20 34
229.2073 20 34
253.2039 20 34
253.2106 41 70
253.2129 51 87
253.2151 51 87
253.2174 41 70
253.2196 61 105
253.2219 82 141
253.2241 20 34
253.2264 31 53
254.2062 20 34
254.2085 41 70
254.2107 31 53
254.2175 31 53
254.2197 31 53
254.222 41 70
254.2242 41 70
254.2287 31 53
255.2196 31 53
255.2241 41 70
255.2286 51 87
257.2071 20 34
257.2093 20 34
257.2138 51 87
257.2161 51 87
257.2184 41 70
257.2206 92 158
257.2229 71 122
257.2252 71 122
257.2274 102 175
257.2297 61 105
257.2319 61 105
257.2342 71 122
257.2365 41 70
257.2387 61 105
265.2639 20 34
281.2342 20 34
281.2437 20 34
281.2555 20 34
281.265 20 34
291.2287 20 34
301.1945 31 53
301.2018 41 70
301.2043 102 175
301.2067 102 175
301.2092 92 158
301.2116 92 158
301.2141 153 262
301.2165 173 296
301.219 133 228
301.2214 112 192
301.2238 112 192
301.2263 92 158
301.2288 31 53
301.2312 102 175
301.2386 41 70
319.2018 20 34
319.2043 31 53
319.2094 31 53
319.2119 184 315
319.2144 112 192
319.2169 102 175
319.2195 153 262
319.222 204 350
319.2245 286 490
319.227 204 350
319.2295 184 315
319.232 173 296
319.2346 143 245
319.2371 194 332
319.2396 133 228
319.2421 61 105
319.2447 51 87
319.2472 61 105
319.2522 41 70
320.2185 20 34
444.2763 51 87
444.2793 20 34
444.2852 61 105
444.2882 61 105
444.2942 41 70
444.2971 31 53
444.3001 20 34
444.3031 20 34
444.3061 31 53
444.321 20 34
462.2723 31 53
462.2753 20 34
462.2784 31 53
462.2814 71 122
462.2845 122 209
462.2875 112 192
462.2905 92 158
462.2935 102 175
462.2966 102 175
462.2996 112 192
462.3026 184 315
462.3057 112 192
462.3087 71 122
462.3117 82 141
462.3148 92 158
462.3178 71 122
462.3239 20 34
462.33 31 53
462.333 20 34
687.488 20 34
689.4725 20 34
689.491 20 34
689.4947 20 34
689.5058 20 34
689.5095 41 70
689.5132 20 34
690.4546 31 53
690.4583 31 53
690.4657 20 34
690.4694 41 70
690.4731 31 53
690.4805 31 53
690.4843 31 53
690.488 41 70
690.4917 92 158
690.4954 112 192
690.4991 71 122
690.5028 61 105
690.5065 71 122
690.5102 61 105
690.5139 31 53
690.5176 82 141
690.5214 51 87
690.525 61 105
690.5287 31 53
690.5436 20 34
690.5584 20 34
747.4689 21 36
763.6338 21 36
764.4411 31 53
764.4645 31 53
764.4684 83 142
764.4723 42 72
764.4762 95 163
764.4801 156 267
764.484 180 308
764.4879 137 235
764.4918 129 221
764.4957 215 368
764.4996 356 610
764.5035 244 418
764.5074 267 458
764.5113 311 533
764.5152 398 682
764.5191 368 631
764.523 452 775
764.5269 528 905
764.5308 355 608
764.5347 583 999
764.5386 399 684
764.5425 323 553
764.5464 398 682
764.5503 387 663
764.5542 204 350
764.5581 215 368
764.562 194 332
764.5659 150 257
764.5698 97 166
764.5737 65 111
764.5776 65 111
764.5815 66 113
764.5854 32 55
764.5894 42 72
764.5932 20 34
764.5971 31 53
764.601 20 34
764.6127 20 34
765.5259 20 34
765.5299 20 34
//