MassBank Record: MSBNK-RIKEN_IMS-LQA00088
ACCESSION: MSBNK-RIKEN_IMS-LQA00088
RECORD_TITLE: PC(16:1/19,20-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$NAME: PC(16:1/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H78NO9P
CH$EXACT_MASS: 819.541417
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C46H78NO9P/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/h12-15,19-20,22-23,28-29,31-32,42-44H,6-11,16-18,21,24-27,30,33-41H2,1-5H3/b13-12-,15-14-,22-19-,23-20-,31-28-,32-29-
CH$LINK: INCHIKEY
HVKIUKVJXSEKRE-CBMIBHPHSA-N
CH$LINK: PUBCHEM
CID:134736727
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 878.5552726
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0udi-0040000090-f65d69b0b191fe43d4fc
PK$NUM_PEAK: 253
PK$PEAK: m/z int. rel.int.
107.0931 7 17
168.0404 17 41
168.0459 7 17
187.1489 7 17
224.0632 7 17
224.0674 7 17
224.0695 10 24
224.0737 7 17
234.6679 7 17
241.1926 7 17
241.1948 14 34
241.197 7 17
241.1992 10 24
241.2014 7 17
241.2036 14 34
250.5218 7 17
252.4304 7 17
253.1887 7 17
253.191 7 17
253.1954 14 34
253.1977 34 83
253.1999 27 66
253.2022 113 275
253.2044 106 258
253.2067 110 267
253.2089 155 377
253.2112 223 542
253.2134 213 518
253.2157 295 717
253.2179 267 649
253.2202 291 707
253.2224 281 683
253.2246 246 598
253.2269 151 367
253.2291 96 233
253.2314 51 124
253.2336 51 124
253.2359 20 49
253.2381 20 49
253.2404 10 24
253.2426 14 34
253.2448 10 24
253.2516 7 17
254.2158 7 17
259.1619 7 17
271.1685 7 17
271.1754 7 17
279.2248 7 17
279.2272 7 17
279.2296 10 24
279.2319 14 34
279.2343 14 34
279.2366 17 41
279.239 14 34
281.2065 17 41
281.2159 10 24
281.2207 31 75
281.2231 10 24
281.2254 7 17
281.2278 24 58
281.2301 31 75
281.2325 7 17
281.2372 10 24
281.2585 7 17
285.1765 10 24
285.1789 10 24
285.1813 7 17
285.1837 20 49
285.186 10 24
285.1884 17 41
285.1908 10 24
285.1932 14 34
285.2003 7 17
285.2051 7 17
299.215 7 17
299.2175 14 34
299.2248 7 17
299.2272 7 17
299.2297 10 24
299.2321 14 34
299.2346 17 41
299.237 24 58
299.2394 27 66
299.2419 14 34
299.2443 10 24
299.2468 17 41
299.2541 10 24
317.2168 7 17
325.2026 10 24
325.2051 7 17
325.2102 17 41
325.2127 10 24
325.2178 17 41
325.2204 10 24
325.2229 14 34
325.228 7 17
325.2306 7 17
342.1267 7 17
343.1923 7 17
343.2028 10 24
343.2054 10 24
343.208 17 41
343.2106 20 49
343.2132 20 49
343.2159 34 83
343.2184 54 131
343.2211 44 107
343.2237 41 100
343.2263 54 131
343.2289 68 165
343.2315 58 141
343.2342 68 165
343.2368 48 117
343.2394 41 100
343.242 10 24
343.2446 17 41
343.2472 7 17
343.2498 7 17
343.2524 7 17
435.2622 7 17
460.2982 7 17
460.3012 7 17
460.3648 7 17
478.2639 10 24
478.2732 17 41
478.2762 7 17
478.2793 7 17
478.2824 7 17
478.2855 20 49
478.2886 20 49
478.2917 14 34
478.2948 24 58
478.2979 7 17
478.3009 14 34
478.304 14 34
478.3071 17 41
478.3102 17 41
478.3133 10 24
478.3164 7 17
550.2845 7 17
550.3043 7 17
568.2861 14 34
568.2928 10 24
568.2962 7 17
568.2996 7 17
568.303 7 17
568.3063 10 24
568.3097 14 34
568.313 7 17
568.3164 7 17
568.3198 10 24
568.3265 7 17
568.3299 7 17
568.3467 7 17
780.5073 7 17
780.5151 7 17
780.519 7 17
780.523 7 17
780.527 7 17
780.5349 10 24
780.5506 7 17
791.5281 7 17
802.0226 7 17
802.0346 7 17
804.426 7 17
804.45 14 34
804.454 20 49
804.4579 45 109
804.462 65 158
804.4659 69 168
804.47 41 100
804.474 72 175
804.478 94 228
804.482 117 284
804.486 119 289
804.49 151 367
804.494 206 501
804.498 260 632
804.502 214 520
804.506 315 766
804.51 357 868
804.514 350 851
804.518 411 999
804.522 361 877
804.526 404 982
804.53 354 860
804.534 408 992
804.538 403 980
804.542 361 877
804.546 307 746
804.55 275 668
804.554 250 608
804.558 207 503
804.562 189 459
804.566 148 360
804.57 108 263
804.574 79 192
804.578 43 105
804.582 39 95
804.5861 17 41
804.59 22 53
804.5941 7 17
804.598 17 41
804.6021 7 17
804.6061 7 17
805.4988 7 17
805.5108 10 24
805.5148 10 24
805.5228 10 24
805.5269 10 24
805.5308 10 24
805.5349 14 34
805.5389 7 17
805.5508 10 24
805.5549 14 34
805.5669 7 17
819.4747 10 24
819.4908 7 17
819.4989 10 24
819.507 7 17
819.511 7 17
819.515 7 17
819.5231 10 24
875.8157 7 17
878.4985 14 34
878.5069 10 24
878.5195 10 24
878.5278 17 41
878.532 7 17
878.5361 44 107
878.5403 24 58
878.5446 27 66
878.5487 54 131
878.5529 34 83
878.5571 34 83
878.5613 44 107
878.5654 31 75
878.5696 37 90
878.5738 37 90
878.578 27 66
878.5822 20 49
878.5864 31 75
878.5905 14 34
878.5947 27 66
878.5989 17 41
878.6031 27 66
878.6072 14 34
878.6115 14 34
878.6156 10 24
878.6198 17 41
878.624 14 34
879.5778 7 17
879.5904 7 17
//