MassBank Record: MSBNK-RIKEN_IMS-LQA00042
ACCESSION: MSBNK-RIKEN_IMS-LQA00042
RECORD_TITLE: PC(16:0/19,20-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$NAME: PC(16:0/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-9-10-11-12-13-17-21-24-27-30-33-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-34-31-28-25-22-19-16-14-15-18-20-23-26-29-32-35-44-43(7-2)56-44/h14-15,19-20,22-23,28-29,31-32,42-44H,6-13,16-18,21,24-27,30,33-41H2,1-5H3/b15-14-,22-19-,23-20-,31-28-,32-29-
CH$LINK: INCHIKEY
SGGXVZCVNMITTA-ASEJDWPYSA-N
CH$LINK: PUBCHEM
CID:134766488
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0031000090-d156617fa88a3ebb8e80
PK$NUM_PEAK: 289
PK$PEAK: m/z int. rel.int.
78.96179 10 12
78.96304 10 12
133.1019 10 12
149.1343 10 12
168.0351 20 24
168.0369 15 18
168.0406 10 12
168.0424 10 12
168.0442 10 12
168.0461 20 24
168.0479 15 18
168.0534 10 12
187.1587 10 12
189.1677 10 12
199.1505 10 12
224.0632 10 12
224.0654 10 12
224.0675 25 31
224.0696 15 18
224.0738 15 18
224.0759 15 18
227.1766 15 18
227.1808 10 12
241.1861 15 18
241.1883 25 31
241.1905 20 24
241.1927 31 38
241.1949 31 38
241.1971 15 18
241.1993 31 38
241.2014 15 18
241.2036 20 24
241.2058 20 24
255.2021 10 12
255.2066 10 12
255.2089 15 18
255.2111 21 26
255.2134 36 44
255.2157 16 20
255.2179 160 196
255.2202 217 265
255.2224 263 322
255.2247 294 359
255.2269 449 549
255.2292 305 373
255.2314 223 273
255.2337 358 438
255.2359 324 396
255.2382 252 308
255.2404 175 214
255.2427 159 194
255.245 67 82
255.2472 61 75
255.2495 25 31
255.2517 31 38
255.254 15 18
255.2585 31 38
281.2089 20 24
281.2112 15 18
281.2136 10 12
281.2159 15 18
281.2183 15 18
281.2207 41 50
281.2231 61 75
281.2254 41 50
281.2278 41 50
281.2301 46 56
281.2325 56 68
281.2349 25 31
281.2372 41 50
281.2396 15 18
281.242 10 12
281.2444 15 18
281.2467 15 18
281.2491 10 12
281.2585 10 12
285.1741 10 12
285.1765 25 31
285.1789 10 12
285.1813 10 12
285.1837 51 62
285.186 56 68
285.1884 25 31
285.1908 31 38
285.1932 20 24
285.1956 25 31
285.1979 25 31
285.2027 15 18
287.2006 15 18
299.2199 15 18
299.2224 25 31
299.2248 25 31
299.2272 25 31
299.2296 51 62
299.2321 46 56
299.2345 46 56
299.237 36 44
299.2394 51 62
299.2419 92 112
299.2443 41 50
299.2468 25 31
299.2492 31 38
299.2516 31 38
299.2541 10 12
317.2092 10 12
325.1949 10 12
325.2 15 18
325.2025 10 12
325.205 15 18
325.2076 15 18
325.2101 36 44
325.2127 41 50
325.2152 41 50
325.2178 15 18
325.2203 20 24
325.2229 20 24
325.2254 20 24
325.228 10 12
325.2305 15 18
325.233 15 18
343.1949 10 12
343.2027 31 38
343.2053 41 50
343.2079 31 38
343.2105 56 68
343.2131 66 81
343.2158 107 131
343.2184 92 112
343.221 138 169
343.2236 158 193
343.2262 184 225
343.2288 127 155
343.2314 143 175
343.2341 178 218
343.2367 133 163
343.2393 112 137
343.2419 87 106
343.2445 51 62
343.2471 36 44
343.2498 15 18
343.2523 10 12
343.255 10 12
343.2576 10 12
343.2628 10 12
344.2412 10 12
462.2889 15 18
462.2919 10 12
462.295 10 12
462.298 15 18
462.3041 20 24
462.3102 20 24
462.3192 15 18
480.2807 15 18
480.2838 15 18
480.2869 20 24
480.2899 25 31
480.2931 36 44
480.2961 31 38
480.2992 61 75
480.3023 71 87
480.3054 76 93
480.3085 82 100
480.3116 61 75
480.3147 76 93
480.3178 61 75
480.3209 51 62
480.324 56 68
480.3271 31 38
480.3302 10 12
480.3333 15 18
480.3364 15 18
480.3394 25 31
480.3425 20 24
550.2741 10 12
550.2906 15 18
550.2939 10 12
568.3058 10 12
568.3126 10 12
568.3193 15 18
700.9893 10 12
803.9889 10 12
804.0049 10 12
806.4312 10 12
806.4393 10 12
806.4553 10 12
806.4593 10 12
806.4673 41 50
806.4713 31 38
806.4753 67 82
806.4793 42 51
806.4833 95 116
806.4873 94 115
806.4913 109 133
806.4954 126 154
806.4993 264 323
806.5034 247 302
806.5074 342 418
806.5114 334 408
806.5154 462 565
806.5194 477 583
806.5234 531 649
806.5274 680 831
806.5314 682 834
806.5354 716 876
806.5394 795 972
806.5435 817 999
806.5474 726 888
806.5515 586 717
806.5554 604 739
806.5594 704 861
806.5635 517 632
806.5674 412 504
806.5715 394 482
806.5755 340 416
806.5795 278 340
806.5835 149 182
806.5875 151 185
806.5915 97 119
806.5955 77 94
806.5995 59 72
806.6035 22 27
806.6075 27 33
806.6116 16 20
806.6155 28 34
806.6196 18 22
806.6236 10 12
806.6316 10 12
806.7278 10 12
806.8721 6 7
807.4894 15 18
807.5175 10 12
807.5215 15 18
807.5295 10 12
807.5335 10 12
807.5415 15 18
807.5455 20 24
807.5495 20 24
807.5535 25 31
807.5576 25 31
807.5616 15 18
807.5656 15 18
807.5696 10 12
807.5736 15 18
807.5776 10 12
807.5816 15 18
821.4905 10 12
821.4985 10 12
821.5067 15 18
821.5269 10 12
821.5309 10 12
821.539 10 12
833.5372 10 12
880.4851 10 12
880.4893 15 18
880.506 20 24
880.5102 10 12
880.5144 20 24
880.5186 10 12
880.5228 15 18
880.527 31 38
880.5311 20 24
880.5353 31 38
880.5395 25 31
880.5437 46 56
880.5479 36 44
880.5521 46 56
880.5563 56 68
880.5604 41 50
880.5646 41 50
880.5688 66 81
880.573 82 100
880.5772 51 62
880.5814 71 87
880.5856 51 62
880.5897 66 81
880.5939 46 56
880.5981 71 87
880.6023 71 87
880.6065 46 56
880.6107 36 44
880.6149 41 50
880.6232 20 24
880.6274 15 18
880.6316 20 24
880.6358 15 18
880.64 20 24
880.6442 10 12
880.6526 10 12
881.5488 10 12
//
