MassBank Record: MSBNK-RIKEN_IMS-LQA00217
ACCESSION: MSBNK-RIKEN_IMS-LQA00217
RECORD_TITLE: PE(16:1e/17,18-EpETE); 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$NAME: PE(16:1e/17,18-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H72NO8P
CH$EXACT_MASS: 738.002
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C41H72NO8P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-29-26-23-20-17-14-12-13-16-19-22-25-28-31-40-39(4-2)50-40/h12,14,16,19-20,23,25,28,30,34,38-40H,3-11,13,15,17-18,21-22,24,26-27,29,31-33,35-37,42H2,1-2H3,(H,44,45)/b14-12-,19-16-,23-20-,28-25-,34-30-
CH$LINK: INCHIKEY
XOSRDNIOMKMWNT-UHKSSJJUSA-N
CH$LINK: PUBCHEM
CID:134779233
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: splash10-00kr-0176600900-1c0ce4f78c63899784dc
PK$NUM_PEAK: 729
PK$PEAK: m/z int. rel.int.
71.05158 31 11
71.05515 20 7
71.06228 20 7
78.95364 31 11
78.95615 41 15
78.95741 71 25
78.95866 31 11
78.95991 92 33
78.96117 102 36
78.96242 102 36
78.96367 112 40
78.96493 41 15
78.96618 31 11
78.96744 20 7
78.96869 20 7
78.96994 20 7
78.9737 20 7
81.07268 20 7
83.04996 31 11
83.05124 41 15
83.0551 20 7
93.07848 20 7
95.08891 20 7
95.09028 31 11
97.06104 20 7
97.06382 51 18
97.06521 51 18
97.0666 51 18
97.06799 31 11
97.06938 41 15
97.07077 20 7
97.07772 20 7
107.0851 20 7
107.0865 51 18
107.088 31 11
107.0895 31 11
107.0909 31 11
107.0938 31 11
109.0653 20 7
109.1036 20 7
109.1051 20 7
109.1065 31 11
109.108 20 7
117.0682 20 7
117.0697 20 7
117.0713 20 7
117.0759 20 7
117.0804 20 7
119.0921 20 7
121.1006 20 7
121.1022 61 22
121.1037 41 15
121.1053 31 11
121.1068 82 29
123.0822 20 7
123.0837 20 7
127.0807 20 7
131.0899 20 7
133.0991 20 7
133.1008 41 15
133.1024 41 15
133.104 20 7
133.1056 31 11
135.1121 31 11
135.1154 51 18
135.1171 51 18
135.1187 31 11
135.1203 31 11
135.122 20 7
135.1236 31 11
139.1153 20 7
140.0004 20 7
140.002 20 7
140.0054 41 15
140.007 51 18
140.0087 133 47
140.0104 153 54
140.012 153 54
140.0137 112 40
140.0154 163 58
140.017 71 25
140.0187 51 18
140.0204 41 15
140.0254 31 11
143.0924 31 11
147.1154 20 7
147.1171 82 29
147.1205 41 15
147.1222 31 11
147.1239 31 11
147.1273 20 7
149.1262 31 11
149.1331 41 15
149.1348 20 7
149.1383 82 29
149.1452 20 7
152.9933 31 11
152.9951 20 7
159.1199 20 7
161.1249 20 7
161.1267 51 18
161.1285 71 25
161.1303 31 11
161.132 51 18
161.1338 51 18
161.1356 82 29
161.1374 31 11
161.1392 41 15
161.141 20 7
161.1428 51 18
161.1464 20 7
163.0127 20 7
163.0181 20 7
163.0217 20 7
163.0704 20 7
163.074 20 7
163.0794 20 7
163.1389 20 7
163.1425 20 7
163.1461 41 15
163.1479 51 18
163.1497 20 7
163.1515 51 18
163.1533 31 11
165.1273 20 7
167.1077 20 7
173.1215 20 7
173.1308 20 7
173.1382 20 7
175.1435 20 7
175.1454 41 15
175.1547 20 7
177.089 20 7
177.0909 31 11
177.0927 20 7
177.0946 31 11
178.0272 51 18
178.0291 20 7
179.0282 20 7
179.0339 20 7
179.0358 20 7
179.0377 20 7
179.0396 20 7
179.0415 20 7
179.0471 20 7
181.1185 51 18
181.1204 51 18
181.1223 20 7
181.1242 20 7
181.1261 31 11
181.128 31 11
181.1299 31 11
187.1398 20 7
187.1417 20 7
187.1436 20 7
187.1455 20 7
187.1475 41 15
189.1331 20 7
189.1545 20 7
189.1661 31 11
189.168 71 25
189.1719 20 7
189.5816 20 7
191.1039 20 7
191.1058 20 7
193.1261 20 7
195.1313 20 7
195.1372 20 7
196.0212 20 7
196.0232 20 7
196.0251 20 7
196.0271 71 25
196.0291 122 43
196.0311 102 36
196.033 204 72
196.035 204 72
196.037 296 105
196.039 224 80
196.0409 204 72
196.0429 163 58
196.0449 122 43
196.0469 102 36
196.0488 82 29
196.0508 61 22
196.0528 41 15
196.0627 20 7
199.1429 20 7
201.145 20 7
201.149 20 7
201.151 31 11
201.155 82 29
201.157 20 7
201.159 102 36
201.161 133 47
201.163 153 54
201.165 112 40
201.167 82 29
201.169 71 25
201.171 102 36
201.173 31 11
201.175 51 18
201.177 31 11
203.1068 20 7
207.1302 20 7
207.1342 41 15
207.1362 61 22
207.1383 31 11
207.1403 20 7
207.1423 20 7
207.1464 31 11
207.1484 31 11
212.2831 21 7
213.1701 20 7
214.1725 21 7
214.5154 21 7
214.5257 21 7
215.1337 21 7
215.1461 21 7
215.1606 20 7
215.1627 51 18
215.1648 52 18
215.1668 52 18
215.1689 114 41
215.171 220 78
215.173 198 70
215.1751 410 146
215.1772 484 172
215.1792 549 195
215.1813 389 138
215.1834 400 142
215.1855 336 119
215.1875 220 78
215.1896 221 79
215.1917 73 26
215.1937 84 30
215.1958 74 26
215.1979 42 15
215.1999 32 11
215.202 11 4
215.2041 20 7
216.0805 11 4
216.1863 11 4
217.0918 11 4
217.1167 20 7
217.125 31 11
217.1292 20 7
219.1276 20 7
219.1381 41 15
219.159 20 7
219.1631 20 7
219.1694 41 15
219.1715 31 11
219.1736 31 11
219.1757 31 11
219.1778 31 11
219.1799 20 7
219.1819 31 11
219.184 41 15
221.1415 20 7
221.1457 31 11
221.1478 20 7
221.152 31 11
221.1541 51 18
221.1562 31 11
221.1583 31 11
221.1604 51 18
221.1625 20 7
225.18 20 7
226.1868 20 7
227.1364 20 7
227.1704 20 7
227.1768 20 7
227.1789 20 7
227.181 20 7
227.1831 20 7
227.1917 20 7
227.2044 20 7
228.2115 20 7
229.1503 31 11
229.1567 41 15
229.1589 20 7
229.161 20 7
229.1631 20 7
229.1653 20 7
229.1674 20 7
231.1496 20 7
233.151 20 7
233.1532 20 7
233.1553 41 15
233.1597 31 11
233.1618 41 15
233.164 20 7
238.4898 20 7
239.1505 41 15
239.1592 20 7
239.1679 31 11
239.1701 20 7
239.1745 20 7
239.2269 92 33
239.229 163 58
239.2312 122 43
239.2334 163 58
239.2356 184 65
239.2378 122 43
239.24 133 47
239.2421 214 76
239.2443 143 51
239.2465 143 51
239.2487 82 29
239.2509 41 15
239.2531 20 7
239.2552 31 11
241.149 20 7
241.1577 31 11
241.1599 20 7
243.169 20 7
243.1756 20 7
245.1378 20 7
245.1422 20 7
245.1466 41 15
245.1488 41 15
245.151 82 29
245.1532 71 25
245.1554 82 29
245.1577 61 22
245.1599 20 7
245.1621 61 22
245.1643 31 11
245.1665 20 7
245.1687 20 7
245.1709 31 11
245.1797 31 11
245.1974 20 7
245.2018 20 7
247.1633 20 7
247.1677 20 7
247.17 31 11
247.1744 41 15
247.1766 20 7
247.181 31 11
253.2113 21 7
253.218 21 7
254.4229 21 7
255.1323 21 7
255.1751 21 7
255.1864 11 4
255.1887 22 8
255.1909 73 26
255.1932 43 15
255.1954 53 19
255.1977 170 60
255.1999 292 104
255.2022 259 92
255.2044 512 182
255.2067 388 138
255.2089 648 230
255.2112 763 271
255.2135 654 232
255.2157 515 183
255.218 504 179
255.2202 420 149
255.2225 332 118
255.2247 226 80
255.227 140 50
255.2292 118 42
255.2315 140 50
255.2337 43 15
255.236 32 11
255.2382 43 15
255.2405 42 15
255.245 21 7
255.4366 11 4
256.1972 11 4
256.2243 31 11
256.2288 31 11
257.5381 21 7
258.3562 31 11
258.3744 31 11
259.1483 21 7
259.1506 42 15
259.1529 31 11
259.1552 125 44
259.1574 146 52
259.1597 168 60
259.162 442 157
259.1642 360 128
259.1665 423 150
259.1688 497 177
259.1711 510 181
259.1733 446 159
259.1756 424 151
259.1779 424 151
259.1801 213 76
259.1824 202 72
259.1847 148 53
259.187 64 23
259.1892 85 30
259.1915 21 7
259.1938 42 15
259.196 21 7
259.2029 11 4
261.1601 11 4
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261.1738 41 15
261.1761 41 15
261.1784 51 18
261.1807 42 15
261.1829 61 22
261.1852 31 11
261.1875 71 25
261.1898 114 41
261.192 51 18
261.1943 61 22
261.1966 20 7
261.1989 41 15
261.2035 20 7
271.187 20 7
271.201 31 11
271.2056 31 11
271.2103 41 15
271.2196 21 7
271.2242 21 7
273.1983 21 7
273.2006 21 7
273.203 73 26
273.2053 20 7
273.2076 103 37
273.21 94 33
273.2123 283 101
273.2146 231 82
273.2169 346 123
273.2193 368 131
273.2216 483 172
273.2239 368 131
273.2263 284 101
273.2286 399 142
273.2309 168 60
273.2333 137 49
273.2356 63 22
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273.2403 52 18
273.2426 21 7
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274.2254 20 7
275.1655 20 7
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279.1729 20 7
281.1827 20 7
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281.2135 20 7
288.1794 20 7
289.2198 20 7
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298.3149 21 7
298.3417 21 7
298.644 21 7
299.1734 31 11
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299.1783 73 26
299.1807 52 18
299.1831 128 45
299.1856 116 41
299.188 289 103
299.1905 343 122
299.1929 451 160
299.1953 442 157
299.1978 624 222
299.2002 638 227
299.2026 622 221
299.2051 657 233
299.2075 568 202
299.21 579 206
299.2124 268 95
299.2148 183 65
299.2173 172 61
299.2197 43 15
299.2222 65 23
299.2246 43 15
299.2271 54 19
299.2295 32 11
299.4199 11 4
299.9377 11 4
300.1919 11 4
300.209 20 7
300.2164 21 7
306.1791 11 4
315.1917 41 15
315.1942 20 7
315.1967 20 7
315.1992 20 7
315.2018 31 11
315.2043 41 15
315.2118 20 7
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316.2021 20 7
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316.2422 33 12
317.0682 23 8
317.1788 11 4
317.1813 34 12
317.1838 57 20
317.1863 58 21
317.1888 121 43
317.1914 241 86
317.1939 461 164
317.1964 851 302
317.1989 1020 362
317.2014 1240 441
317.2039 2013 715
317.2065 2090 743
317.209 2274 808
317.2115 2491 885
317.214 2811 999
317.2165 2468 877
317.219 2193 779
317.2215 1859 661
317.224 1424 506
317.2266 1000 355
317.2291 499 177
317.2316 353 125
317.2341 279 99
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317.2391 38 14
317.2416 113 40
317.2441 49 17
317.2466 52 18
317.2844 12 4
317.3396 13 5
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318.2124 31 11
318.2149 61 22
318.2175 31 11
318.22 20 7
318.2275 20 7
318.2678 20 7
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364.2625 20 7
375.2067 20 7
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375.2231 61 22
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375.2422 31 11
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397.193 20 7
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418.2542 149 53
418.257 236 84
418.2599 235 84
418.2628 406 144
418.2657 464 165
418.2686 603 214
418.2715 819 291
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418.2773 659 234
418.2802 596 212
418.283 488 173
418.2859 302 107
418.2888 291 103
418.2917 270 96
418.2946 152 54
418.2975 151 54
418.3004 98 35
418.3032 87 31
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436.2596 399 142
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436.2655 661 235
436.2684 722 257
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436.2743 1574 559
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436.2802 1510 537
436.2832 1808 643
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436.295 1275 453
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662.4486 20 7
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736.4769 2028 721
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737.5341 41 15
//