MassBank Record: MSBNK-RIKEN_IMS-LQA00236
ACCESSION: MSBNK-RIKEN_IMS-LQA00236
RECORD_TITLE: PE(18:0/19,20-EpDPE); 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$NAME: PE(18:0/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C45H78NO9P
CH$EXACT_MASS: 808.093
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C45H78NO9P/c1-3-5-6-7-8-9-10-11-13-17-20-23-26-29-32-35-44(47)51-39-41(40-53-56(49,50)52-38-37-46)54-45(48)36-33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-34-43-42(4-2)55-43/h12,14,18-19,21-22,27-28,30-31,41-43H,3-11,13,15-17,20,23-26,29,32-40,46H2,1-2H3,(H,49,50)/b14-12-,21-18-,22-19-,30-27-,31-28-
CH$LINK: INCHIKEY
LGCVHGQURUDXEB-AVEPAOJESA-N
CH$LINK: PUBCHEM
CID:134746444
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 806.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0042100090-8c0527b0b49af295bd50
PK$NUM_PEAK: 251
PK$PEAK: m/z int. rel.int.
71.04545 12 23
71.05373 12 23
71.05491 12 23
78.95728 12 23
78.96102 24 46
107.0854 12 23
107.0869 12 23
133.0731 12 23
133.0941 12 23
133.0974 12 23
135.1097 12 23
135.113 12 23
135.1146 12 23
140.0099 12 23
140.0132 12 23
140.0165 24 46
147.1144 24 46
149.0532 12 23
149.0669 12 23
152.9863 12 23
152.9916 24 46
152.9985 12 23
153.0072 12 23
177.0871 12 23
177.1226 12 23
187.146 12 23
187.1498 12 23
196.0289 12 23
196.0308 36 69
196.0328 24 46
196.0387 12 23
196.0406 12 23
227.1695 12 23
227.1779 12 23
227.1843 12 23
227.1885 12 23
227.1949 12 23
227.2033 12 23
229.197 12 23
229.2034 12 23
229.2055 24 46
241.1809 12 23
241.1874 12 23
241.1896 12 23
241.1918 24 46
241.1939 48 93
241.1961 12 23
241.1983 12 23
241.2005 12 23
241.2135 12 23
253.2022 12 23
253.2134 12 23
253.2156 12 23
253.2178 12 23
253.2223 12 23
255.1767 12 23
255.2215 24 46
255.226 12 23
255.2282 12 23
255.2305 24 46
255.2349 12 23
255.2372 12 23
259.1577 12 23
259.1848 12 23
281.2062 12 23
281.2133 24 46
281.2156 36 69
281.218 24 46
281.2203 12 23
281.2227 48 93
281.225 12 23
281.2274 48 93
281.2297 36 69
281.2321 24 46
281.2344 12 23
281.2368 24 46
281.2391 12 23
281.2556 12 23
282.3599 12 23
282.3669 12 23
282.3716 12 23
282.3858 12 23
283.1971 12 23
283.2443 24 46
283.2467 24 46
283.2491 63 122
283.2514 48 93
283.2538 80 154
283.2561 65 125
283.2585 175 338
283.2609 71 137
283.2632 175 338
283.2656 126 243
283.2679 141 272
283.2703 127 245
283.2726 36 69
283.275 24 46
283.2774 24 46
283.2845 12 23
283.2915 12 23
285.1761 24 46
285.1808 48 93
285.1832 36 69
285.1855 36 69
285.1879 48 93
285.195 12 23
285.2021 24 46
299.2097 12 23
299.2121 12 23
299.2194 24 46
299.2242 24 46
299.2291 12 23
299.2315 12 23
299.2339 60 116
299.2364 48 93
299.2388 60 116
299.2412 36 69
299.2437 12 23
299.2461 12 23
299.2485 12 23
303.2187 12 23
303.2334 12 23
325.2077 24 46
325.2102 24 46
325.2127 12 23
325.2153 36 69
325.2178 12 23
325.2203 12 23
325.2305 12 23
343.2002 12 23
343.2054 12 23
343.208 12 23
343.2106 36 69
343.2132 87 168
343.2158 102 197
343.2184 80 154
343.221 95 183
343.2236 128 247
343.2262 117 226
343.2288 136 262
343.2314 136 262
343.234 93 179
343.2366 48 93
343.2392 76 147
343.2418 24 46
343.2522 12 23
343.2652 12 23
391.1936 12 23
391.2019 12 23
391.2158 12 23
391.2186 48 93
391.2213 24 46
391.2241 36 69
391.2296 12 23
391.238 24 46
409.231 12 23
409.248 12 23
455.2512 24 46
455.2571 12 23
462.2776 12 23
462.2866 24 46
462.2987 12 23
463.2189 12 23
463.2219 12 23
463.231 12 23
463.243 12 23
476.149 12 23
476.1521 12 23
476.1613 12 23
480.2804 12 23
480.2865 24 46
480.2896 24 46
480.2927 12 23
480.2957 71 137
480.2988 24 46
480.3019 60 116
480.3049 79 152
480.3111 60 116
480.3142 36 69
480.3172 24 46
480.3203 88 170
480.3234 12 23
617.3878 12 23
617.4087 12 23
617.4227 12 23
643.4134 12 23
643.4205 24 46
643.4241 12 23
643.4312 24 46
643.4348 12 23
643.4383 12 23
643.449 12 23
643.4525 12 23
643.4561 12 23
702.5007 12 23
702.5118 12 23
702.5156 12 23
719.4263 12 23
719.4451 12 23
719.4489 24 46
719.4564 12 23
719.4601 12 23
719.4639 24 46
719.4714 24 46
719.4752 12 23
719.4789 36 69
719.4827 12 23
719.4902 24 46
719.5052 12 23
732.4861 12 23
732.5013 12 23
732.5126 12 23
732.5658 12 23
803.9594 12 23
803.9911 12 23
803.9991 12 23
804.019 12 23
806.4507 12 23
806.4667 12 23
806.4706 24 46
806.4746 47 91
806.4786 12 23
806.4866 24 46
806.4905 59 114
806.4946 47 91
806.4985 91 176
806.5025 150 289
806.5065 212 409
806.5105 104 201
806.5145 228 440
806.5184 355 685
806.5224 283 546
806.5264 271 523
806.5304 425 820
806.5344 518 999
806.5383 246 474
806.5424 275 530
806.5463 250 482
806.5503 230 444
806.5543 184 355
806.5583 113 218
806.5623 131 253
806.5662 130 251
806.5702 141 272
806.5742 47 91
806.5782 35 68
806.5822 24 46
806.5861 47 91
806.5901 12 23
806.5941 12 23
806.5981 24 46
//