MassBank Record: MSBNK-RIKEN_IMS-LQA00207
ACCESSION: MSBNK-RIKEN_IMS-LQA00207
RECORD_TITLE: PE(16:1e/10-HDoHE); 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$NAME: PE(16:1e/10-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H74NO8P
CH$EXACT_MASS: 763.515202
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-22-26-30-34-41(45)33-29-25-21-19-14-12-10-8-6-4-2/h6,8,12,14,21,23,25-27,29-30,32-33,37,41-42,45H,3-5,7,9-11,13,15-20,22,24,28,31,34-36,38-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,25-21-,27-23-,30-26-,33-29+,37-32-
CH$LINK: INCHIKEY
BDOYCCTVTPWYRE-GVCVQWOCSA-N
CH$LINK: PUBCHEM
CID:134720547
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-0323300900-36530cb6e7ec8470c117
PK$NUM_PEAK: 549
PK$PEAK: m/z int. rel.int.
78.95635 51 17
78.9576 61 21
78.95886 61 21
78.96011 71 24
78.96136 20 7
78.96262 71 24
78.96387 71 24
78.96512 41 14
91.06016 20 7
93.06921 20 7
93.07057 20 7
93.07602 20 7
93.07874 20 7
95.05066 20 7
107.0912 31 10
109.098 20 7
109.0995 20 7
109.1054 20 7
109.1143 20 7
119.0817 20 7
119.0863 20 7
119.0878 20 7
121.0653 20 7
121.07 20 7
121.0715 31 10
121.1041 31 10
133.0979 20 7
133.1012 31 10
133.1045 31 10
133.1077 20 7
135.0749 41 14
135.0815 31 10
135.0847 20 7
135.0864 20 7
135.1142 31 10
135.1159 51 17
135.1175 20 7
135.1192 20 7
135.1208 20 7
135.1257 31 10
137.0912 31 10
137.0928 41 14
137.0945 51 17
137.0961 61 21
137.0978 82 28
137.0994 31 10
137.1011 51 17
140.0025 20 7
140.0042 20 7
140.0058 41 14
140.0075 92 31
140.0092 71 24
140.0109 31 10
140.0125 102 35
140.0142 61 21
140.0159 31 10
140.0175 61 21
140.0192 31 10
140.0209 20 7
140.0259 20 7
143.0946 20 7
145.1034 20 7
149.1302 41 14
149.1319 20 7
149.1336 20 7
149.1388 20 7
151.1113 20 7
152.6258 22 7
152.9974 22 7
153.0008 21 7
153.0026 21 7
153.0724 11 4
153.0742 11 4
153.0759 11 4
153.0777 33 11
153.0794 66 22
153.0811 200 68
153.0829 233 79
153.0846 257 87
153.0864 450 152
153.0881 630 213
153.0899 699 237
153.0916 758 257
153.0934 815 276
153.0951 689 233
153.0968 588 199
153.0986 351 119
153.1003 284 96
153.1021 158 54
153.1038 124 42
153.1056 34 12
153.1073 46 16
153.1091 68 23
153.1108 12 4
153.116 12 4
153.1405 11 4
153.6578 11 4
153.8415 12 4
154.1146 11 4
158.1076 20 7
159.1133 21 7
159.6281 21 7
160.6297 20 7
160.8444 21 7
161.1201 42 14
161.1219 73 25
161.1237 61 21
161.1255 105 36
161.1273 167 57
161.1291 178 60
161.1308 147 50
161.1326 251 85
161.1344 189 64
161.1362 252 85
161.138 199 67
161.1398 73 25
161.1416 74 25
161.1434 52 18
161.1452 32 11
161.147 11 4
161.1488 32 11
161.1953 11 4
163.0728 41 14
163.0746 41 14
163.0764 31 10
163.0782 20 7
163.08 20 7
163.0818 31 10
163.1539 31 10
175.1386 20 7
175.1442 20 7
175.1479 20 7
175.1498 31 10
175.1516 20 7
175.1535 31 10
179.0289 51 17
179.0365 20 7
180.0461 20 7
180.0499 21 7
180.5216 21 7
180.55 21 7
181.0718 31 10
181.0737 31 10
181.0756 42 14
181.0775 62 21
181.0794 219 74
181.0813 198 67
181.0832 292 99
181.0851 377 128
181.087 366 124
181.0889 239 81
181.0908 344 116
181.0927 281 95
181.0946 116 39
181.0965 93 31
181.0984 104 35
181.1003 62 21
181.1022 21 7
181.104 32 11
181.106 21 7
181.1078 31 10
181.1116 11 4
189.1183 20 7
189.1203 51 17
189.1222 41 14
189.1242 31 10
189.1261 20 7
189.13 41 14
189.1319 20 7
189.1339 20 7
189.1377 20 7
189.1591 31 10
189.161 31 10
189.163 20 7
189.1649 20 7
189.1669 20 7
189.1707 31 10
190.1248 31 10
190.1267 51 17
190.1287 41 14
190.1306 92 31
190.1326 71 24
190.1345 71 24
190.1365 143 48
190.1384 102 35
190.1404 92 31
190.1423 92 31
190.1442 20 7
191.1417 20 7
191.1456 20 7
196.0239 61 21
196.0259 51 17
196.0279 31 10
196.0299 82 28
196.0318 133 45
196.0338 112 38
196.0358 122 41
196.0378 143 48
196.0397 133 45
196.0417 112 38
196.0437 71 24
196.0457 71 24
196.0476 82 28
196.0516 31 10
197.1377 20 7
198.1355 20 7
198.1474 31 10
201.1678 20 7
203.18 20 7
205.1497 20 7
227.1692 31 10
227.1713 41 14
227.1734 71 24
227.1756 102 35
227.1777 51 17
227.1798 71 24
227.182 112 38
227.1841 61 21
227.1862 143 48
227.1883 71 24
227.1905 61 21
227.1947 20 7
227.1969 20 7
227.2011 20 7
239.2257 20 7
239.2279 61 21
239.2301 51 17
239.2322 122 41
239.2344 51 17
239.2366 82 28
239.2388 51 17
239.241 71 24
239.2431 51 17
239.2453 61 21
239.2475 20 7
239.2497 20 7
239.2519 20 7
239.2541 41 14
244.181 20 7
247.1688 20 7
247.1732 20 7
253.1787 20 7
253.1989 20 7
253.2213 20 7
253.2348 20 7
254.208 20 7
255.2123 20 7
255.2281 20 7
255.2303 20 7
255.2348 31 10
271.2115 21 7
280.3329 21 7
280.3447 42 14
280.3636 21 7
280.4297 21 7
281.1674 21 7
281.1911 21 7
281.1982 62 21
281.2006 42 14
281.2029 94 32
281.2053 105 36
281.2076 43 15
281.21 128 43
281.2124 213 72
281.2148 246 83
281.2171 323 109
281.2195 484 164
281.2218 519 176
281.2242 649 220
281.2266 650 220
281.2289 694 235
281.2313 629 213
281.2337 531 180
281.2361 511 173
281.2384 326 110
281.2408 282 95
281.2431 217 73
281.2455 149 50
281.2479 65 22
281.2502 32 11
281.2526 64 22
281.255 33 11
281.2597 11 4
282.2236 20 7
282.2284 20 7
282.2331 11 4
282.2355 11 4
282.2473 21 7
283.239 20 7
297.2206 20 7
299.2089 20 7
299.2137 31 10
299.2162 31 10
299.2186 31 10
299.2211 51 17
299.2235 51 17
299.226 41 14
299.2284 20 7
299.2308 112 38
299.2333 92 31
299.2357 143 48
299.2382 112 38
299.2406 163 55
299.243 61 21
299.2455 92 31
299.2479 71 24
299.2504 51 17
299.2528 41 14
299.2552 20 7
299.2601 20 7
305.1296 21 7
315.2282 31 10
315.2357 20 7
317.1124 21 7
324.2274 21 7
324.9773 21 7
325.1859 20 7
325.191 31 10
325.1935 11 4
325.196 41 14
325.1986 94 32
325.2011 73 25
325.2037 189 64
325.2062 232 79
325.2088 274 93
325.2113 316 107
325.2139 400 135
325.2164 400 135
325.219 346 117
325.2215 378 128
325.2241 283 96
325.2266 263 89
325.2291 188 64
325.2317 84 28
325.2342 159 54
325.2368 63 21
325.2393 42 14
325.2419 21 7
325.2444 21 7
326.2019 11 4
326.2274 21 7
326.5486 11 4
331.6987 11 4
342.1617 21 7
342.1748 21 7
343 21 7
343.1882 21 7
343.196 34 12
343.1987 54 18
343.2013 55 19
343.2039 153 52
343.2065 255 86
343.2091 290 98
343.2117 279 94
343.2143 475 161
343.2169 645 218
343.2196 838 284
343.2222 914 310
343.2248 1217 412
343.2274 902 305
343.23 1030 349
343.2326 927 314
343.2353 815 276
343.2379 749 254
343.2405 514 174
343.2431 525 178
343.2457 337 114
343.2483 157 53
343.2509 56 19
343.2535 90 30
343.2562 79 27
343.2588 56 19
343.264 34 12
343.2666 11 4
343.2692 11 4
343.2745 20 7
343.5647 11 4
344.2293 11 4
344.2476 11 4
344.3471 20 7
347.6225 11 4
375.2085 20 7
375.2139 20 7
375.2194 20 7
375.2221 31 10
375.2276 20 7
375.2331 61 21
375.2358 31 10
375.2385 20 7
375.2413 31 10
375.244 41 14
375.2577 20 7
393.2342 20 7
393.2454 20 7
409.2301 21 7
409.233 21 7
416.9904 21 7
417.2814 21 7
417.7917 21 7
418.2418 20 7
418.2446 62 21
418.2475 21 7
418.2504 41 14
418.2533 186 63
418.2562 115 39
418.2591 290 98
418.262 332 112
418.2648 261 88
418.2677 301 102
418.2706 313 106
418.2735 387 131
418.2764 418 142
418.2793 273 92
418.2821 199 67
418.285 189 64
418.2879 136 46
418.2908 115 39
418.2937 115 39
418.2966 63 21
418.2995 31 10
418.3023 11 4
418.3052 41 14
418.311 31 10
419.2754 20 7
423.5506 22 7
424.3176 20 7
434.9218 20 7
435.2514 21 7
435.7932 22 7
435.9052 22 7
436.079 22 7
436.2352 20 7
436.2381 53 18
436.244 11 4
436.2469 21 7
436.2499 99 34
436.2529 86 29
436.2558 154 52
436.2588 291 99
436.2617 210 71
436.2646 558 189
436.2676 641 217
436.2705 717 243
436.2735 873 296
436.2764 917 311
436.2794 952 322
436.2823 908 307
436.2853 1185 401
436.2882 1081 366
436.2912 1026 347
436.2941 1038 352
436.2971 728 247
436.3 581 197
436.3029 353 120
436.3059 421 143
436.3088 251 85
436.3118 171 58
436.3148 46 16
436.3177 69 23
436.3206 66 22
436.3236 11 4
436.3295 23 8
436.3354 26 9
436.3589 12 4
437.2938 32 11
437.3292 11 4
438.3005 20 7
522.2755 20 7
688.4649 20 7
688.4945 41 14
688.5056 31 10
688.5463 20 7
744.4822 20 7
744.5245 20 7
760.0779 41 14
760.0974 20 7
760.113 31 10
760.1168 20 7
760.1207 20 7
760.1246 20 7
760.1285 31 10
760.1402 20 7
761.4556 20 7
762.2228 24 8
762.4215 31 10
762.4254 20 7
762.4488 13 4
762.4527 38 13
762.4566 166 56
762.4605 141 48
762.4644 312 106
762.4683 268 91
762.4722 462 156
762.4761 497 168
762.48 963 326
762.4839 1132 383
762.4877 1592 539
762.4916 1770 599
762.4955 2099 711
762.4995 2235 757
762.5034 2576 872
762.5072 2495 845
762.5111 2898 981
762.515 2573 871
762.5189 2890 979
762.5228 2950 999
762.5267 2296 778
762.5306 2403 814
762.5345 2074 702
762.5384 1929 653
762.5423 1300 440
762.5462 906 307
762.5501 521 176
762.554 499 169
762.5579 508 172
762.5618 191 65
762.5657 154 52
762.5696 126 43
762.5735 69 23
762.5774 14 5
762.5812 97 33
762.5851 14 5
762.5891 13 4
762.593 27 9
762.5969 65 22
762.7839 14 5
763.0099 14 5
763.0294 20 7
763.4504 13 4
763.4738 20 7
763.4777 20 7
763.4855 34 12
763.5011 112 38
763.505 51 17
763.5089 41 14
763.5128 112 38
763.5167 82 28
763.5206 71 24
763.5245 71 24
763.5284 51 17
763.5323 61 21
763.5362 61 21
763.5401 41 14
763.5439 82 28
763.5557 31 10
763.5596 20 7
763.5635 20 7
763.5674 20 7
766.1428 20 7
//
