MassBank Record: MSBNK-RIKEN_IMS-LQA00075
ACCESSION: MSBNK-RIKEN_IMS-LQA00075
RECORD_TITLE: PC(16:1/11,12-EpETE); 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$NAME: PC(16:1/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C44H76NO9P
CH$EXACT_MASS: 794.066
CH$SMILES: CCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C44H76NO9P/c1-6-8-10-12-14-15-16-17-18-19-22-26-30-34-43(46)50-38-40(39-52-55(48,49)51-37-36-45(3,4)5)53-44(47)35-31-27-23-20-21-25-29-33-42-41(54-42)32-28-24-13-11-9-7-2/h9,11,15-16,20,23-25,28-29,40-42H,6-8,10,12-14,17-19,21-22,26-27,30-39H2,1-5H3/b11-9-,16-15-,23-20-,28-24-,29-25-
CH$LINK: INCHIKEY
SIBTYHKCHLLDSY-AYANNUEQSA-N
CH$LINK: PUBCHEM
CID:134766693
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 852.5396225
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-004i-0031000900-9ccfd2a103acf8b3fb5f
PK$NUM_PEAK: 329
PK$PEAK: m/z int. rel.int.
78.96013 7 12
109.104 10 17
135.1193 7 12
135.1225 7 12
149.0941 10 17
149.0958 7 12
149.0993 10 17
149.1044 7 12
163.1072 7 12
163.1162 7 12
167.0956 14 24
167.0975 17 29
167.0993 24 41
167.1011 54 93
167.1029 44 75
167.1048 58 99
167.1066 68 117
167.1084 48 82
167.1102 54 93
167.1121 41 70
167.1139 37 63
167.1157 10 17
167.1175 14 24
167.1194 10 17
167.1266 7 12
168.0381 17 29
168.0436 7 12
168.0454 14 24
168.0472 14 24
168.0527 7 12
177.0861 7 12
179.0989 10 17
179.1008 20 34
179.1027 34 58
179.1046 10 17
179.1065 27 46
179.1084 10 17
179.1103 27 46
179.1122 14 24
179.114 17 29
179.1159 10 17
179.1178 7 12
179.1292 7 12
180.1106 7 12
195.0948 14 24
195.0967 17 29
195.0987 17 29
195.1007 7 12
195.1026 17 29
195.1046 7 12
195.1066 14 24
195.1125 7 12
195.1421 7 12
201.17 7 12
207.0946 10 17
207.1007 10 17
207.1048 10 17
207.1088 7 12
207.1109 7 12
208.0948 7 12
208.0989 7 12
208.1009 7 12
208.103 10 17
208.105 14 24
208.1071 7 12
208.1091 20 34
208.1111 20 34
208.1132 14 24
208.1152 17 29
208.1172 14 24
208.1254 7 12
208.1376 7 12
219.1747 7 12
224.0603 7 12
224.0625 7 12
224.0646 7 12
224.0667 17 29
224.0688 10 17
224.0709 7 12
224.073 14 24
224.0751 7 12
224.0773 20 34
242.0758 7 12
250.9545 7 12
252.4431 7 12
252.5843 7 12
252.9253 7 12
253.1902 7 12
253.1924 10 17
253.1947 14 24
253.1969 34 58
253.1991 34 58
253.2014 89 153
253.2036 79 135
253.2059 207 355
253.2081 186 319
253.2104 229 392
253.2126 291 499
253.2148 358 613
253.2171 253 434
253.2193 284 487
253.2216 262 449
253.2238 238 408
253.2261 189 324
253.2283 134 230
253.2306 110 188
253.2328 55 94
253.2351 52 89
253.2373 38 65
253.2395 10 17
253.2418 14 24
253.244 7 12
254.2217 10 17
255.1945 7 12
255.1968 10 17
255.2013 20 34
255.2058 7 12
255.208 20 34
255.2103 14 24
255.2126 31 53
255.2148 17 29
255.2171 20 34
255.2193 17 29
255.2216 10 17
255.2238 27 46
255.2261 7 12
255.2283 7 12
255.2328 7 12
273.2114 7 12
273.2301 7 12
279.2428 7 12
299.1775 7 12
299.1848 7 12
299.1872 7 12
299.1897 17 29
299.1921 7 12
299.1945 24 41
299.197 34 58
299.1994 27 46
299.2019 24 41
299.2043 27 46
299.2068 10 17
299.2092 17 29
299.2141 10 17
299.2165 7 12
299.2214 7 12
317.1781 7 12
317.1856 10 17
317.1881 17 29
317.1906 37 63
317.1931 24 41
317.1956 51 87
317.1982 58 99
317.2007 44 75
317.2032 65 111
317.2057 116 199
317.2082 129 221
317.2108 184 315
317.2133 146 250
317.2158 109 187
317.2183 173 296
317.2208 126 216
317.2233 105 180
317.2258 51 87
317.2283 24 41
317.2308 37 63
317.2334 7 12
317.2359 34 58
317.2384 10 17
317.2409 7 12
317.2434 10 17
318.2167 14 24
389.188 7 12
429.5922 7 12
460.2694 7 12
460.2724 10 17
460.2755 24 41
460.2815 7 12
460.2845 20 34
460.2906 7 12
460.2936 10 17
460.2966 7 12
460.2997 7 12
478.2654 10 17
478.2685 14 24
478.2715 24 41
478.2747 24 41
478.2777 17 29
478.2808 34 58
478.2839 41 70
478.287 31 53
478.2901 65 111
478.2932 41 70
478.2963 41 70
478.2993 61 105
478.3024 51 87
478.3055 34 58
478.3086 48 82
478.3117 34 58
478.3148 20 34
478.3178 24 41
478.3209 24 41
478.324 7 12
478.3271 7 12
478.3302 7 12
524.2643 7 12
524.2676 7 12
524.2708 7 12
524.274 10 17
524.2772 10 17
524.2966 7 12
524.3063 7 12
542.269 7 12
542.2723 10 17
542.2789 7 12
542.2822 14 24
542.2854 20 34
542.2887 10 17
542.292 17 29
542.2986 7 12
542.3019 7 12
542.3052 7 12
542.3084 17 29
542.3216 7 12
733.4484 7 12
765.4879 7 12
776.0566 7 12
776.1116 7 12
778.4246 21 36
778.4404 55 94
778.4443 51 87
778.4482 27 46
778.4521 66 113
778.4561 61 105
778.46 54 93
778.464 97 166
778.4679 130 223
778.4719 210 360
778.4758 239 410
778.4797 303 519
778.4836 298 511
778.4876 324 555
778.4915 456 781
778.4955 484 829
778.4994 526 901
778.5034 552 946
778.5073 576 987
778.5112 550 942
778.5151 583 999
778.5191 519 889
778.523 578 990
778.527 502 860
778.5309 478 819
778.5349 395 677
778.5388 303 519
778.5427 219 375
778.5466 211 362
778.5506 150 257
778.5545 130 223
778.5585 74 127
778.5624 44 75
778.5663 52 89
778.5703 29 50
778.5742 21 36
778.5781 14 24
778.5821 7 12
778.586 12 21
779.4721 10 17
779.476 7 12
779.48 17 29
779.4839 7 12
779.4879 14 24
779.4918 10 17
779.4957 20 34
779.4997 10 17
779.5036 17 29
779.5115 17 29
779.5154 27 46
779.5194 17 29
779.5233 14 24
779.5272 20 34
779.5312 17 29
779.5352 7 12
779.5391 10 17
779.543 14 24
779.5509 10 17
779.5588 7 12
793.4398 7 12
793.4677 10 17
793.4756 7 12
793.4796 10 17
793.4875 14 24
793.4915 7 12
793.5034 7 12
793.5074 10 17
852.4698 14 24
852.4821 7 12
852.4904 10 17
852.4945 14 24
852.4986 14 24
852.5027 31 53
852.5068 17 29
852.511 37 63
852.5151 31 53
852.5192 41 70
852.5233 27 46
852.5275 34 58
852.5316 31 53
852.5357 27 46
852.5398 41 70
852.5439 58 99
852.548 71 122
852.5521 61 105
852.5563 71 122
852.5604 48 82
852.5645 58 99
852.5686 75 129
852.5728 51 87
852.5768 37 63
852.581 27 46
852.5851 27 46
852.5892 17 29
852.5933 10 17
852.5975 10 17
852.6016 10 17
852.6098 10 17
852.6304 7 12
852.6345 7 12
852.6592 7 12
//
system version 2.2.6-SNAPSHOT