MassBank Record: MSBNK-RIKEN_IMS-LQA00220
ACCESSION: MSBNK-RIKEN_IMS-LQA00220
RECORD_TITLE: PE(16:1e/20-HDoHE); 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$NAME: PE(16:1e/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 764.04
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-6-7-8-9-10-11-18-21-24-27-30-33-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-32-29-26-23-20-17-15-13-12-14-16-19-22-25-28-31-34-41(45)4-2/h12-13,16-17,19-20,25-26,28-29,31,33-34,37,41-42,45H,3-11,14-15,18,21-24,27,30,32,35-36,38-40,44H2,1-2H3,(H,47,48)/b13-12-,19-16-,20-17-,28-25-,29-26-,34-31+,37-33-
CH$LINK: INCHIKEY
BQMDNNROBDLIRB-IQBXUUPLSA-N
CH$LINK: PUBCHEM
CID:134721964
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-0155400900-a855afd9d91143f4c1e7
PK$NUM_PEAK: 595
PK$PEAK: m/z int. rel.int.
71.05289 20 7
78.95632 20 7
78.95757 41 14
78.95883 20 7
78.96008 61 20
78.96134 20 7
78.96259 41 14
78.96384 20 7
78.9651 41 14
81.06905 20 7
93.0692 31 10
93.07465 31 10
95.08367 20 7
107.084 51 17
107.0854 41 14
107.0869 31 10
107.0883 61 20
107.0913 41 14
107.0971 20 7
109.0995 20 7
109.1025 20 7
119.0817 20 7
119.0832 20 7
119.0894 20 7
119.0909 20 7
121.098 41 14
121.0995 51 17
121.1011 31 10
121.1042 31 10
122.0033 20 7
123.081 31 10
123.128 20 7
131.0872 31 10
133.0948 20 7
133.098 61 20
133.1013 41 14
133.1029 51 17
133.1045 31 10
133.1061 20 7
133.1094 51 17
135.1127 31 10
135.1143 31 10
135.1159 61 20
135.1176 61 20
135.1192 20 7
135.1209 31 10
135.1225 31 10
135.1241 20 7
140.0026 20 7
140.0042 41 14
140.0059 61 20
140.0076 51 17
140.0092 92 31
140.0109 51 17
140.0126 102 34
140.0143 51 17
140.0159 41 14
140.0176 71 24
140.0193 20 7
140.0209 20 7
143.0879 31 10
143.0964 20 7
145.0983 20 7
147.1142 20 7
147.116 41 14
147.1177 20 7
147.1194 20 7
147.1228 31 10
147.1245 20 7
149.0992 20 7
149.1268 20 7
149.1303 31 10
149.132 51 17
149.1337 31 10
149.1354 31 10
149.144 20 7
153.1284 20 7
157.1015 20 7
159.1116 41 14
159.117 20 7
159.1188 41 14
161.1274 31 10
161.1345 20 7
161.1363 41 14
163.0116 20 7
163.0206 31 10
163.1414 20 7
163.145 31 10
166.0249 20 7
171.112 20 7
171.1194 20 7
173.1241 31 10
173.1278 20 7
173.1297 20 7
173.1334 41 14
173.1353 31 10
175.1144 20 7
175.1462 20 7
175.148 41 14
175.1499 41 14
175.1518 41 14
178.028 20 7
179.0253 20 7
179.0347 20 7
185.1444 20 7
187.1387 31 10
187.1406 71 24
187.1426 102 34
187.1445 71 24
187.1464 133 45
187.1483 112 38
187.1503 82 27
187.1522 92 31
187.1541 61 20
187.1561 71 24
187.158 61 20
187.1599 41 14
187.1619 41 14
189.1554 31 10
189.1573 31 10
189.1592 31 10
189.1631 51 17
189.1651 82 27
189.167 61 20
189.1689 51 17
189.1709 31 10
189.1767 20 7
191.1555 20 7
196.0241 31 10
196.0261 41 14
196.028 41 14
196.03 122 41
196.032 153 51
196.034 92 31
196.0359 143 48
196.0379 235 79
196.0399 112 38
196.0419 153 51
196.0439 102 34
196.0458 112 38
196.0478 61 20
196.0498 20 7
196.0518 41 14
199.1478 31 10
199.1518 20 7
199.1538 31 10
203.1018 20 7
203.1078 20 7
205.158 20 7
207.1352 20 7
207.1373 20 7
207.1413 41 14
207.1434 31 10
213.1671 31 10
215.1741 20 7
215.1762 41 14
215.1824 31 10
217.1303 20 7
219.1455 31 10
221.151 20 7
227.1652 20 7
227.1673 20 7
227.1716 41 14
227.1737 51 17
227.1758 51 17
227.1779 41 14
227.1801 82 27
227.1822 41 14
227.1843 51 17
227.1864 41 14
227.1907 31 10
227.1928 31 10
227.1992 20 7
228.185 20 7
231.1443 31 10
233.1501 31 10
239.1779 20 7
239.1867 20 7
239.2259 20 7
239.2281 51 17
239.2303 20 7
239.2325 112 38
239.2347 133 45
239.2368 122 41
239.239 122 41
239.2412 82 27
239.2434 31 10
239.2456 71 24
239.2478 61 20
239.2499 20 7
239.2609 21 7
240.4606 21 7
240.8655 21 7
241.1612 21 7
241.17 21 7
241.1743 20 7
241.1765 11 4
241.1787 21 7
241.1809 136 46
241.1831 107 36
241.1853 170 57
241.1875 350 117
241.1897 401 134
241.1919 467 156
241.1941 509 170
241.1963 510 171
241.1985 627 210
241.2007 474 159
241.2028 220 74
241.205 276 92
241.2072 159 53
241.2094 116 39
241.2116 31 10
241.2138 54 18
241.2182 11 4
241.2204 21 7
241.2247 21 7
241.4111 11 4
241.7993 11 4
242.2009 21 7
245.1391 20 7
245.159 20 7
245.1678 20 7
245.1766 20 7
245.1833 31 10
245.1877 51 17
245.1899 51 17
245.1921 31 10
245.1987 20 7
245.2186 20 7
247.1691 20 7
247.1779 31 10
259.1566 20 7
259.1611 20 7
259.1656 20 7
259.177 20 7
265.1694 20 7
271.156 20 7
271.1606 20 7
271.163 20 7
271.17 53 18
271.1723 20 7
271.1746 20 7
280.3427 21 7
280.3663 21 7
280.3805 21 7
281.0708 21 7
281.1772 21 7
281.2032 41 14
281.208 74 25
281.2104 149 50
281.2127 237 79
281.2151 310 104
281.2174 302 101
281.2198 574 192
281.2222 616 206
281.2245 651 218
281.2269 562 188
281.2293 616 206
281.2316 691 231
281.234 644 216
281.2364 442 148
281.2387 334 112
281.2411 237 79
281.2435 173 58
281.2458 127 43
281.2482 54 18
281.2506 54 18
281.2529 11 4
281.2577 11 4
281.26 21 7
281.8875 11 4
282.1837 11 4
282.2358 11 4
283.2798 21 7
284.4398 21 7
284.9041 21 7
284.9612 21 7
285.0493 21 7
285.1613 21 7
285.1637 21 7
285.1661 73 24
285.1685 83 28
285.1709 53 18
285.1732 260 87
285.1756 250 84
285.178 230 77
285.1804 284 95
285.1828 336 113
285.1852 345 116
285.1875 336 113
285.1899 336 113
285.1923 292 98
285.1947 190 64
285.1971 115 39
285.1995 147 49
285.2018 63 21
285.2042 72 24
285.2066 42 14
285.209 21 7
285.2137 21 7
287.1926 20 7
287.195 20 7
287.1974 20 7
287.1997 20 7
287.2021 41 14
287.2045 31 10
287.2093 20 7
287.2141 20 7
297.2307 20 7
297.4083 21 7
298.2289 21 7
298.2996 21 7
299.1604 21 7
299.2092 11 4
299.2117 73 24
299.2141 62 21
299.2166 42 14
299.219 116 39
299.2214 169 57
299.2239 190 64
299.2263 349 117
299.2288 297 99
299.2312 330 111
299.2336 447 150
299.2361 574 192
299.2385 605 203
299.241 426 143
299.2434 446 149
299.2458 320 107
299.2483 286 96
299.2507 191 64
299.2532 128 43
299.2556 127 43
299.2581 53 18
299.2605 43 14
299.2678 11 4
299.2751 11 4
301.0254 11 4
301.2139 11 4
301.3437 11 4
307.1989 20 7
317.1882 20 7
317.2007 41 14
317.2032 41 14
317.2083 31 10
317.2108 31 10
317.2133 31 10
317.2184 20 7
317.2234 41 14
324.1973 21 7
324.1998 21 7
324.2024 21 7
324.2049 21 7
324.2456 21 7
325.1761 21 7
325.1863 21 7
325.1888 41 14
325.1914 125 42
325.1939 53 18
325.1965 75 25
325.199 96 32
325.2016 191 64
325.2041 179 60
325.2067 331 111
325.2092 448 150
325.2118 514 172
325.2143 611 205
325.2168 585 196
325.2194 481 161
325.2219 450 151
325.2245 469 157
325.227 330 111
325.2296 300 100
325.2321 288 96
325.2346 106 35
325.2372 139 47
325.2397 75 25
325.2423 32 11
325.2448 21 7
325.2474 21 7
325.2499 21 7
325.2576 11 4
325.2627 20 7
341.1946 11 4
341.2102 31 10
342.1413 20 7
342.157 20 7
342.1961 20 7
342.2092 20 7
342.23 20 7
342.2979 21 7
342.4258 21 7
343.0632 22 7
343.1625 22 7
343.1965 22 7
343.1991 33 11
343.2017 46 15
343.2043 104 35
343.207 229 77
343.2096 283 95
343.2122 427 143
343.2148 717 240
343.2174 877 294
343.22 1144 383
343.2227 1293 433
343.2253 1148 384
343.2279 1468 492
343.2305 1296 434
343.2331 1410 472
343.2357 1322 443
343.2383 770 258
343.2409 780 261
343.2436 514 172
343.2462 333 112
343.2488 218 73
343.2514 126 42
343.254 139 47
343.2566 57 19
343.2592 46 15
343.2619 79 26
343.2645 23 8
343.2697 11 4
343.2932 11 4
343.3403 11 4
343.8215 12 4
343.989 12 4
344.2245 20 7
344.2298 20 7
375.2172 20 7
375.2254 82 27
375.2281 51 17
375.2309 31 10
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375.2391 41 14
375.2418 31 10
375.2445 20 7
383.2293 21 7
397.9297 21 7
408.1012 21 7
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418.2453 82 27
418.2481 93 31
418.251 166 56
418.2539 31 10
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418.2655 271 91
418.2683 315 105
418.2712 421 141
418.2741 295 99
418.277 338 113
418.2799 264 88
418.2828 328 110
418.2857 232 78
418.2885 180 60
418.2914 201 67
418.2943 117 39
418.2972 53 18
418.3001 32 11
418.303 64 21
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436.3242 23 8
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462.3029 20 7
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522.2763 20 7
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762.4697 298 100
762.4736 541 181
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762.4892 1253 420
762.4931 1561 523
762.497 1612 540
762.5009 2448 820
762.5048 2236 749
762.5087 2276 762
762.5126 2820 944
762.5165 2983 999
762.5203 2347 786
762.5242 2863 959
762.5281 2432 814
762.532 2074 695
762.5359 2082 697
762.5399 1644 551
762.5437 1176 394
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//
