MassBank Record: MSBNK-RIKEN_IMS-LQA00216
ACCESSION: MSBNK-RIKEN_IMS-LQA00216
RECORD_TITLE: PE(16:1e/16,17-EpDPE); 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$NAME: PE(16:1e/16,17-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-8-9-10-11-12-15-18-21-24-27-31-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-30-26-23-20-17-14-13-16-19-22-25-29-33-42-41(52-42)32-28-6-4-2/h6,14,16-17,19,23,25-26,28-29,31,36,40-42H,3-5,7-13,15,18,20-22,24,27,30,32-35,37-39,44H2,1-2H3,(H,46,47)/b17-14-,19-16-,26-23-,28-6-,29-25-,36-31-
CH$LINK: INCHIKEY
MDURGUBHGGKEOW-KQOZDKIWSA-N
CH$LINK: PUBCHEM
CID:134749103
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 762.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0143400900-a0e1ae5c03f0cfd2ff7f
PK$NUM_PEAK: 594
PK$PEAK: m/z int. rel.int.
78.95583 20 10
78.95834 20 10
78.95959 31 16
78.96085 51 26
78.9621 31 16
78.96335 31 16
78.96837 20 10
93.07407 31 16
95.05557 20 10
107.0789 20 10
107.0848 20 10
107.0862 20 10
107.0877 20 10
107.0891 31 16
111.0782 20 10
111.0811 20 10
111.0826 31 16
117.071 20 10
119.0825 31 16
119.0871 20 10
121.063 31 16
121.0677 41 21
121.0708 31 16
121.0724 20 10
121.0956 31 16
121.0987 41 21
121.1003 20 10
121.1019 31 16
121.1034 31 16
122.001 20 10
122.0025 20 10
125.1 31 16
125.9267 20 10
127.0804 20 10
131.0847 20 10
133.0972 20 10
133.0988 20 10
133.1004 20 10
133.1021 41 21
133.1037 51 26
133.1053 20 10
134.0757 20 10
135.1118 20 10
135.1151 31 16
135.1167 20 10
135.1184 31 16
137.0953 20 10
140.0034 20 10
140.005 51 26
140.0067 61 31
140.0084 31 16
140.0101 92 47
140.0117 61 31
140.0134 92 47
140.0151 61 31
140.0167 41 21
140.0184 61 31
140.0201 31 16
143.0887 20 10
147.0774 20 10
147.0791 31 16
147.0825 20 10
147.0842 31 16
147.086 20 10
147.1099 31 16
147.1116 41 21
147.1168 31 16
147.1185 20 10
147.1202 51 26
147.1253 20 10
161.1317 31 16
161.1335 20 10
161.1371 31 16
163.0124 20 10
163.016 20 10
163.0214 20 10
163.0773 20 10
165.0853 20 10
166.0257 20 10
168.0444 20 10
168.0498 20 10
172.1738 20 10
173.1286 31 16
173.136 41 21
175.104 20 10
175.147 41 21
175.1488 31 16
175.1507 51 26
177.1676 20 10
179.0412 20 10
185.1298 20 10
187.1549 20 10
189.1561 41 21
189.1581 51 26
189.16 61 31
189.162 71 37
189.1639 61 31
189.1658 41 21
189.1678 102 53
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189.1716 112 58
189.1736 41 21
189.1794 31 16
191.1387 20 10
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193.1219 20 10
193.1258 20 10
193.1297 20 10
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196.0249 41 21
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196.0288 31 16
196.0308 51 26
196.0328 122 63
196.0347 92 47
196.0367 102 53
196.0387 153 79
196.0407 71 37
196.0426 122 63
196.0446 82 42
196.0466 41 21
196.0486 41 21
196.0505 31 16
196.0585 20 10
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201.1527 20 10
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201.1567 61 31
201.1587 133 68
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201.1687 122 63
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215.1376 20 10
215.1417 20 10
215.1459 20 10
215.1479 20 10
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219.1357 20 10
225.167 20 10
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227.1723 20 10
227.1744 20 10
227.1765 61 31
227.1786 41 21
227.1808 20 10
227.185 20 10
227.1872 41 21
227.1893 20 10
227.1914 31 16
227.1935 20 10
227.1978 61 31
227.1999 102 53
227.202 31 16
227.2042 31 16
227.2063 71 37
227.2084 31 16
227.2106 20 10
227.2127 20 10
229.1159 20 10
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229.1458 20 10
229.1479 20 10
229.1522 20 10
229.1565 71 37
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229.1629 31 16
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231.1343 20 10
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232.4425 21 11
233.1357 20 10
233.1379 20 10
233.14 92 47
233.1422 41 21
233.1443 133 68
233.1465 163 84
233.1487 103 53
233.1508 184 95
233.153 247 127
233.1551 257 132
233.1573 267 137
233.1594 235 121
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233.1637 113 58
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233.168 62 32
233.1723 31 16
234.1127 20 10
234.1148 20 10
234.1213 20 10
234.1235 20 10
234.1256 20 10
234.1321 20 10
235.1761 20 10
239.2223 31 16
239.2245 31 16
239.2266 20 10
239.2288 51 26
239.2332 122 63
239.2354 92 47
239.2375 92 47
239.2397 82 42
239.2419 51 26
239.2441 122 63
239.2463 102 53
239.2485 41 21
239.2616 20 10
245.1376 20 10
245.1398 31 16
245.142 41 21
245.1442 61 31
245.1464 51 26
245.1486 71 37
245.1508 102 53
245.153 224 115
245.1552 112 58
245.1574 102 53
245.1597 102 53
245.1619 71 37
245.1641 71 37
245.1663 71 37
245.1685 41 21
245.1773 31 16
245.1884 20 10
245.1928 20 10
246.157 31 16
246.1615 20 10
246.1637 20 10
246.1659 20 10
246.1703 20 10
247.1609 20 10
247.1631 41 21
247.1653 61 31
247.1675 20 10
247.1697 71 37
247.172 31 16
247.1742 20 10
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247.1853 20 10
247.1919 20 10
252.204 20 10
253.2088 51 26
253.2111 61 31
253.2133 51 26
253.2155 92 47
253.2178 122 63
253.22 112 58
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253.2245 61 31
253.2268 51 26
253.229 51 26
253.2313 20 10
255.2133 20 10
255.2268 20 10
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255.2313 41 21
255.2335 20 10
256.2421 20 10
257.2233 20 10
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261.1417 31 16
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273.1398 31 16
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273.1585 20 10
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274.1481 133 68
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274.1528 112 58
274.1551 194 100
274.1575 173 89
274.1598 194 100
274.1621 102 53
274.1645 204 105
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274.1692 143 74
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277.7506 21 11
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281.2039 41 21
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281.211 72 37
281.2133 124 64
281.2157 93 48
281.2181 144 74
281.2204 237 122
281.2228 288 148
281.2252 277 143
281.2275 308 159
281.2299 339 175
281.2323 226 116
281.2346 174 90
281.237 123 63
281.2394 122 63
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281.2465 112 58
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281.2512 20 10
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283.259 20 10
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325.1945 20 10
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341.2107 20 10
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343.2127 361 186
343.2153 423 218
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375.2149 31 16
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393.2379 21 11
406.194 21 11
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//