MassBank Record: MSBNK-RIKEN_IMS-LQA00210
ACCESSION: MSBNK-RIKEN_IMS-LQA00210
RECORD_TITLE: PE(16:1e/12-HEPE); LC-ESI-QTOF; MS2
DATE: 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$NAME: PE(16:1e/12-HEPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 738.002
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C41H72NO8P/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/h6,8,18,20-21,23-24,27-28,30,32,35,39-40,43H,3-5,7,9-17,19,22,25-26,29,31,33-34,36-38,42H2,1-2H3,(H,45,46)/b8-6-,21-18-,24-20-,27-23-,32-28+,35-30-
CH$LINK: INCHIKEY
ZAPQUMCEMOGHEH-WVKUTOATSA-N
CH$LINK: PUBCHEM
CID:134783372
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 736.4922788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0235300900-fabf46339d3f8aa05f51
PK$NUM_PEAK: 413
PK$PEAK: m/z int. rel.int.
78.95839 61 31
78.95964 61 31
78.9609 41 21
78.96215 20 10
78.9634 20 10
78.96466 31 16
78.96591 41 21
78.96717 20 10
78.96967 20 10
78.97093 20 10
95.08726 20 10
107.0819 20 10
107.0848 31 16
107.0863 20 10
107.0877 41 21
109.0974 31 16
109.0989 31 16
109.1004 20 10
109.1018 71 36
109.1033 20 10
109.1048 41 21
109.1063 31 16
109.1077 20 10
109.1107 20 10
121.0988 20 10
135.1119 41 21
135.1135 31 16
135.1151 31 16
135.1168 133 68
135.1184 31 16
135.1201 51 26
135.1217 41 21
135.125 20 10
135.1266 20 10
137.0904 31 16
137.1003 31 16
137.1036 31 16
140.0034 31 16
140.0051 61 31
140.0067 31 16
140.0084 41 21
140.0101 31 16
140.0117 112 57
140.0134 122 63
140.0151 20 10
140.0168 20 10
140.0184 20 10
140.0201 20 10
145.0958 20 10
149.138 20 10
151.1122 31 16
151.1174 20 10
161.1353 20 10
163.0215 20 10
163.1061 20 10
163.1079 31 16
163.1097 41 21
163.1116 61 31
163.1134 71 36
163.1151 41 21
163.1169 20 10
163.1188 20 10
163.1224 20 10
163.1458 31 16
163.1494 20 10
177.0887 20 10
177.0906 20 10
177.1225 21 11
178.0363 21 11
179.028 20 10
179.0374 21 11
179.0393 20 10
179.0884 11 6
179.0922 11 6
179.0941 42 22
179.0959 63 32
179.0978 106 54
179.0997 146 75
179.1016 315 161
179.1035 400 205
179.1054 432 221
179.1073 399 205
179.1092 336 172
179.1111 306 157
179.1129 314 161
179.1148 211 108
179.1167 96 49
179.1186 147 75
179.1205 64 33
179.1224 74 38
179.1243 21 11
179.1261 43 22
179.1375 20 10
179.1394 11 6
179.1413 21 11
180.0451 31 16
180.1057 20 10
180.1189 20 10
189.0902 20 10
196.0249 31 16
196.0268 20 10
196.0288 51 26
196.0308 31 16
196.0328 71 36
196.0347 102 52
196.0367 92 47
196.0387 92 47
196.0407 92 47
196.0426 82 42
196.0446 71 36
196.0466 51 26
196.0486 20 10
196.0505 41 21
199.1705 20 10
201.1567 31 16
201.1587 20 10
201.1607 51 26
201.1627 31 16
201.1647 31 16
201.1667 41 21
201.1767 41 21
201.1787 20 10
207.0893 41 21
207.0913 41 21
207.0933 31 16
207.0954 41 21
207.0974 31 16
207.0994 71 36
207.1015 82 42
207.1035 51 26
207.1055 51 26
207.1075 61 31
207.1096 20 10
208.0935 31 16
208.0976 31 16
208.0997 71 36
208.1017 122 63
208.1037 92 47
208.1057 194 99
208.1078 153 78
208.1098 102 52
208.1119 163 84
208.1139 204 105
208.1159 102 52
208.118 92 47
208.12 71 36
208.122 31 16
208.1261 41 21
208.1383 20 10
221.1622 20 10
223.1243 31 16
225.1755 31 16
226.1844 31 16
227.1871 41 21
227.2063 20 10
228.1985 20 10
229.2077 20 10
239.2222 20 10
239.2244 20 10
239.231 31 16
239.2332 31 16
239.2353 112 57
239.2375 82 42
239.2397 61 31
239.2419 20 10
239.2441 71 36
239.2463 20 10
239.2506 20 10
239.2528 20 10
253.22 20 10
254.2201 21 11
254.2224 20 10
255.1839 21 11
255.1907 41 21
255.1929 92 47
255.1974 155 79
255.1997 237 121
255.2019 165 85
255.2042 174 89
255.2065 267 137
255.2087 227 116
255.211 286 147
255.2132 256 131
255.2155 276 141
255.2177 216 111
255.22 112 57
255.2222 143 73
255.2245 92 47
255.2267 51 26
255.229 31 16
255.2312 20 10
271.224 20 10
273.2051 20 10
273.2097 20 10
273.2144 31 16
273.2167 31 16
273.2191 61 31
273.2214 51 26
273.2237 61 31
273.2261 31 16
273.2284 20 10
273.2307 20 10
273.2354 51 26
273.2377 20 10
281.1801 20 10
281.192 20 10
289.2052 21 11
289.2172 20 10
289.222 21 11
299.1683 21 11
299.1756 20 10
299.178 21 11
299.1805 62 32
299.1829 72 37
299.1854 82 42
299.1878 125 64
299.1902 206 106
299.1927 136 70
299.1951 167 86
299.1976 363 186
299.2 188 96
299.2025 312 160
299.2049 197 101
299.2073 270 138
299.2098 144 74
299.2122 135 69
299.2147 83 43
299.2171 31 16
299.2195 21 11
299.222 20 10
299.2293 11 6
300.1966 11 6
300.2186 20 10
316.2144 20 10
316.2295 32 16
316.247 22 11
316.9851 21 11
317.1485 22 11
317.166 22 11
317.1811 33 17
317.1837 44 23
317.1862 80 41
317.1887 80 41
317.1912 159 81
317.1937 274 140
317.1962 505 259
317.1987 596 305
317.2012 815 418
317.2037 1042 534
317.2062 1425 730
317.2088 1497 767
317.2113 1463 750
317.2138 1647 844
317.2163 1508 773
317.2188 1168 599
317.2213 870 446
317.2238 642 329
317.2263 353 181
317.2289 275 141
317.2314 172 88
317.2339 217 111
317.2364 80 41
317.2389 105 54
317.244 12 6
317.2465 23 12
317.3947 12 6
317.7719 11 6
317.938 12 6
318.182 12 6
318.2173 20 10
318.2198 20 10
318.2248 32 16
375.2093 20 10
375.2284 41 21
375.2311 41 21
375.2339 20 10
375.2421 20 10
375.2448 21 11
417.4407 21 11
418.2483 93 48
418.2512 82 42
418.2541 134 69
418.257 206 106
418.2599 144 74
418.2627 208 107
418.2656 175 90
418.2685 237 121
418.2714 309 158
418.2743 237 121
418.2772 207 106
418.2801 165 85
418.2829 225 115
418.2858 103 53
418.2887 41 21
418.2916 31 16
418.2945 42 22
418.2974 20 10
418.3003 31 16
418.306 31 16
418.3089 20 10
418.3291 20 10
428.923 21 11
433.5789 21 11
434.9167 21 11
436.1475 21 11
436.1593 21 11
436.2389 31 16
436.2418 22 11
436.2448 52 27
436.2477 22 11
436.2507 84 43
436.2536 222 114
436.2566 117 60
436.2595 174 89
436.2625 172 88
436.2654 284 146
436.2683 337 173
436.2713 578 296
436.2743 436 223
436.2772 710 364
436.2802 767 393
436.2831 800 410
436.286 853 437
436.289 658 337
436.2919 635 325
436.2949 659 338
436.2978 374 192
436.3008 385 197
436.3037 187 96
436.3067 164 84
436.3096 132 68
436.3126 88 45
436.3155 11 6
436.3185 33 17
436.3243 11 6
436.3302 11 6
436.3362 11 6
437.265 20 10
437.2768 20 10
437.2827 11 6
438.8686 11 6
496.2513 20 10
545.3355 41 21
545.342 51 26
545.3453 31 16
545.3519 20 10
545.3552 20 10
545.3651 20 10
599.4151 20 10
661.4686 20 10
662.4488 41 21
662.4778 41 21
662.4851 20 10
662.4888 20 10
662.4924 20 10
662.5142 20 10
734.1509 20 10
734.1585 20 10
734.1815 20 10
734.1929 20 10
734.2579 23 12
736.4158 31 16
736.4427 81 42
736.4465 152 78
736.4503 164 84
736.4542 399 205
736.458 439 225
736.4618 570 292
736.4656 627 321
736.4695 783 401
736.4733 1061 544
736.4771 1276 654
736.481 1652 847
736.4848 1686 864
736.4886 1581 810
736.4924 1871 959
736.4963 1899 973
736.5001 1882 965
736.5039 1949 999
736.5078 1921 985
736.5116 1607 824
736.5154 1487 762
736.5192 1098 563
736.5231 605 310
736.5269 681 349
736.5307 405 208
736.5345 265 136
736.5384 204 105
736.5422 75 38
736.546 113 58
736.5499 124 64
736.5537 64 33
736.5576 26 13
736.5613 25 13
736.569 25 13
736.5729 20 10
736.5882 20 10
737.1244 13 7
737.4692 11 6
737.473 20 10
737.4769 51 26
737.4807 20 10
737.4845 13 7
737.496 61 31
737.4998 31 16
737.5037 20 10
737.5075 20 10
737.5114 20 10
737.5152 41 21
737.519 31 16
737.5228 20 10
737.5343 20 10
737.542 20 10
//
