MassBank Record: MSBNK-RIKEN_IMS-LQA00208
ACCESSION: MSBNK-RIKEN_IMS-LQA00208
RECORD_TITLE: PE(16:1e/11,12-EET); 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$NAME: PE(16:1e/11,12-EET)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO8P
CH$EXACT_MASS: 740.018
CH$SMILES: CCCCCCCCCCCCCC\C=C/OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/CCCCC
CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-34-46-36-38(37-48-51(44,45)47-35-33-42)49-41(43)32-28-24-20-18-19-23-27-31-40-39(50-40)30-26-22-10-8-6-4-2/h18,20,22-23,26-27,29,34,38-40H,3-17,19,21,24-25,28,30-33,35-37,42H2,1-2H3,(H,44,45)/b20-18-,26-22-,27-23-,34-29-
CH$LINK: INCHIKEY
LTHODZSXHQIRPR-DEXPISFVSA-N
CH$LINK: PUBCHEM
CID:134747914
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 738.5079288
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0316500900-9cdc4a4b26fe73a6432c
PK$NUM_PEAK: 457
PK$PEAK: m/z int. rel.int.
78.95607 20 10
78.95732 71 35
78.95983 41 20
78.96108 82 41
78.96234 82 41
78.96359 51 25
78.96484 31 15
93.07438 20 10
97.06243 20 10
105.0739 20 10
107.0808 20 10
107.0851 31 15
107.0997 20 10
135.1074 20 10
135.1091 20 10
135.1124 20 10
135.114 41 20
135.1173 20 10
135.1189 51 25
135.1205 51 25
135.1222 20 10
139.1105 31 15
139.1155 61 30
139.1238 31 15
140.0023 41 20
140.0039 20 10
140.0056 31 15
140.0073 71 35
140.0089 51 25
140.0106 102 50
140.0123 71 35
140.0139 61 30
140.0156 61 30
140.0173 31 15
140.019 20 10
140.0206 20 10
149.0886 41 20
149.0903 51 25
149.092 82 41
149.0938 61 30
149.0955 82 41
149.0972 51 25
149.0989 51 25
149.1006 92 45
149.1024 20 10
149.1041 41 20
151.1094 20 10
153.0827 20 10
161.0912 20 10
161.093 20 10
161.0984 31 15
163.0816 20 10
163.1014 20 10
163.105 51 25
163.1068 41 20
163.1086 51 25
163.1104 51 25
163.1122 51 25
163.114 20 10
163.1158 92 45
163.1176 51 25
163.1194 51 25
163.1212 31 15
165.0932 20 10
165.173 21 10
166.0155 21 10
166.0282 21 10
167.088 21 10
167.0916 73 36
167.0935 43 21
167.0953 116 57
167.0971 151 75
167.0989 245 121
167.1008 412 204
167.1026 427 211
167.1044 542 268
167.1062 604 299
167.108 727 360
167.1099 572 283
167.1117 567 280
167.1135 291 144
167.1154 270 134
167.1172 127 63
167.119 164 81
167.1208 76 38
167.1226 65 32
167.1245 55 27
167.1263 33 16
167.1281 22 11
167.1318 21 10
167.1445 21 10
167.4767 11 5
169.1223 31 15
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179.0268 20 10
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179.0344 21 10
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179.0929 20 10
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179.0967 61 30
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179.1005 194 96
179.1024 134 66
179.1042 207 102
179.1061 351 174
179.108 332 164
179.1099 300 148
179.1118 239 118
179.1137 134 66
179.1156 83 41
179.1175 124 61
179.1194 20 10
179.1231 21 10
179.1307 11 5
180.1083 20 10
180.1102 31 15
180.1121 41 20
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180.1159 41 20
180.1178 31 15
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193.16 20 10
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196.0316 51 25
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196.0376 133 66
196.0396 112 55
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196.0435 51 25
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203.1215 20 10
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203.1899 20 10
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207.1024 20 10
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208.0965 20 10
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208.1006 51 25
208.1026 133 66
208.1046 102 50
208.1067 122 60
208.1087 143 71
208.1108 204 101
208.1128 153 76
208.1148 122 60
208.1169 112 55
208.1189 20 10
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211.1321 31 15
215.1862 20 10
225.1892 20 10
227.1946 20 10
227.2009 20 10
227.2052 20 10
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229.1981 20 10
229.2003 31 15
239.2256 31 15
239.2277 31 15
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239.2321 102 50
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239.2365 102 50
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239.2408 92 45
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239.2452 20 10
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253.2033 20 10
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253.2122 31 15
253.219 71 35
253.2212 31 15
255.2325 20 10
257.2087 20 10
257.2109 51 25
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257.2155 61 30
257.2177 133 66
257.22 153 76
257.2223 184 91
257.2245 245 121
257.2268 163 81
257.2291 204 101
257.2313 173 86
257.2336 194 96
257.2358 92 45
257.2381 20 10
257.2404 31 15
257.2426 41 20
257.2472 20 10
257.2539 20 10
257.2698 20 10
273.2227 20 10
275.1924 20 10
275.2181 20 10
275.2228 41 20
275.2251 20 10
275.2275 20 10
275.2298 20 10
275.2321 31 15
275.2345 51 25
275.2368 51 25
275.2392 92 45
275.2415 31 15
275.2439 51 25
275.2462 20 10
275.2485 31 15
275.2509 20 10
291.2161 21 10
291.2306 20 10
291.233 41 20
291.2378 20 10
291.2402 31 15
291.2522 31 15
301.189 21 10
301.1915 52 26
301.1939 11 5
301.1988 62 31
301.2013 73 36
301.2037 198 98
301.2062 209 103
301.2086 220 109
301.2111 294 145
301.2135 303 150
301.216 398 197
301.2184 386 191
301.2209 356 176
301.2233 209 103
301.2258 210 104
301.2282 157 78
301.2307 93 46
301.2331 73 36
301.2356 52 26
301.238 42 21
301.2429 31 15
302.2159 11 5
303.2396 20 10
309.669 21 10
318.234 20 10
318.2516 20 10
318.2793 31 15
318.3221 21 10
318.3246 22 11
318.6898 21 10
319.0677 22 11
319.0778 22 11
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319.1988 65 32
319.2013 102 50
319.2038 136 67
319.2063 179 89
319.2089 278 137
319.2114 456 226
319.2139 632 313
319.2164 922 456
319.2189 1015 502
319.2215 1291 638
319.224 1428 706
319.2265 1423 704
319.229 1610 796
319.2315 1240 613
319.2341 1428 706
319.2366 1203 595
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375.1949 20 10
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375.2222 20 10
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416.956 21 10
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418.2535 176 87
418.2564 145 72
418.2592 146 72
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418.2679 283 140
418.2708 315 156
418.2737 261 129
418.2766 326 161
418.2794 324 160
418.2823 345 171
418.2852 271 134
418.2881 156 77
418.291 104 51
418.2939 73 36
418.2968 52 26
418.2997 32 16
418.3026 32 16
418.3054 11 5
423.2083 11 5
431.3923 21 10
435.5932 21 10
436.1765 21 10
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436.2502 56 28
436.2531 122 60
436.256 189 93
436.259 112 55
436.2619 310 153
436.2649 388 192
436.2678 369 182
436.2708 521 258
436.2737 750 371
436.2767 787 389
436.2796 763 377
436.2826 1313 649
436.2855 944 467
436.2885 887 439
436.2914 1036 512
436.2943 852 421
436.2973 696 344
436.3002 687 340
436.3032 338 167
436.3061 304 150
436.3091 247 122
436.312 146 72
436.315 90 45
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738.4779 448 222
738.4818 652 322
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738.4933 1136 562
738.4971 1242 614
738.5009 1506 745
738.5048 1486 735
738.5086 1540 762
738.5125 2020 999
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//
