MassBank Record: MSBNK-RIKEN_IMS-LQA00231
ACCESSION: MSBNK-RIKEN_IMS-LQA00231
RECORD_TITLE: PE(18:0/12-HETE); 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$NAME: PE(18:0/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C43H78NO9P
CH$EXACT_MASS: 783.541417
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C43H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-23-20-19-21-25-29-33-40(45)32-28-24-10-8-6-4-2/h20-21,23-25,28-29,33,40-41,45H,3-19,22,26-27,30-32,34-39,44H2,1-2H3,(H,48,49)/b23-20-,25-21-,28-24-,33-29+
CH$LINK: INCHIKEY
QFAWNLPDAMJEPH-RCVWLJBVSA-N
CH$LINK: PUBCHEM
CID:134760546
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 782.5341436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0165100900-cfd6fc2f4b405b62d5c6
PK$NUM_PEAK: 506
PK$PEAK: m/z int. rel.int.
78.95636 20 8
78.95761 20 8
78.95886 41 16
78.96137 31 12
78.96263 41 16
78.96388 20 8
81.07417 20 8
107.0825 51 20
107.0854 20 8
107.0884 20 8
107.0898 20 8
119.0894 20 8
135.1094 31 12
135.1127 31 12
135.1143 41 16
135.116 41 16
135.1192 51 20
135.1209 51 20
135.1225 20 8
135.1258 31 12
135.1291 20 8
139.1108 41 16
139.1125 31 12
139.1142 20 8
139.1175 31 12
139.1192 20 8
140.0026 20 8
140.0043 20 8
140.0059 61 24
140.0076 41 16
140.0093 61 24
140.0109 51 20
140.0126 92 36
140.0143 51 20
140.0159 61 24
140.0176 71 28
140.0193 31 12
140.021 20 8
140.0226 20 8
151.1479 20 8
151.1513 20 8
152.9975 31 12
163.1017 20 8
163.1035 20 8
163.1053 51 20
163.1071 31 12
163.1089 71 28
163.1107 31 12
163.1125 31 12
163.1143 51 20
163.1162 41 16
163.1216 20 8
163.1468 20 8
165.0954 20 8
177.0992 21 8
177.1574 20 8
178.0261 31 12
178.0468 21 8
178.5593 21 8
179.0876 21 8
179.0933 32 13
179.0952 42 16
179.097 83 33
179.0989 211 83
179.1008 345 135
179.1027 381 149
179.1046 475 186
179.1065 434 170
179.1084 422 166
179.1103 431 169
179.1122 283 111
179.114 274 108
179.1159 188 74
179.1178 85 33
179.1197 65 26
179.1216 83 33
179.1235 32 13
179.1254 31 12
179.1273 21 8
179.1292 21 8
179.1329 20 8
179.944 11 4
180.1049 20 8
180.1106 31 12
180.1125 31 12
180.1163 20 8
180.1182 20 8
196.0261 20 8
196.028 51 20
196.03 41 16
196.032 133 52
196.034 184 72
196.0359 112 44
196.0379 194 76
196.0399 133 52
196.0419 71 28
196.0439 41 16
196.0458 51 20
196.0478 31 12
196.0498 20 8
200.8239 20 8
203.1742 51 20
203.1762 61 24
203.1782 41 16
203.1802 82 32
203.1822 61 24
203.1842 41 16
203.1863 51 20
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203.1903 20 8
203.1943 31 12
207.0946 31 12
207.0987 31 12
207.1027 20 8
207.1048 61 24
207.1068 31 12
208.0948 20 8
208.0969 41 16
208.0989 41 16
208.1009 31 12
208.103 102 40
208.105 143 56
208.107 112 44
208.1091 133 52
208.1111 122 48
208.1131 163 64
208.1152 184 72
208.1172 51 20
208.1193 41 16
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208.1274 41 16
208.1335 20 8
214.0414 31 12
214.0476 20 8
215.0768 20 8
215.1762 20 8
255.2283 20 8
255.2328 20 8
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257.0394 21 8
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257.209 41 16
257.2113 83 33
257.2136 155 61
257.2158 196 77
257.2181 239 94
257.2204 207 81
257.2226 392 154
257.2249 362 142
257.2271 321 126
257.2294 351 138
257.2317 176 69
257.2339 218 86
257.2362 167 66
257.2385 135 53
257.2407 31 12
257.243 51 20
257.2452 20 8
257.2498 20 8
263.2017 11 4
275.2091 20 8
275.2278 20 8
275.2302 41 16
275.2325 31 12
275.2349 31 12
275.2372 41 16
275.2395 41 16
275.2419 41 16
275.2442 31 12
275.2466 20 8
275.2489 20 8
281.234 20 8
281.2387 31 12
281.2411 51 20
281.2434 71 28
281.2458 71 28
281.2482 71 28
281.2505 51 20
281.2529 143 56
281.2553 61 24
281.2576 51 20
281.26 41 16
281.2624 31 12
282.3804 41 16
282.3828 41 16
282.3851 20 8
282.3875 31 12
282.4112 20 8
283.1919 23 9
283.2037 23 9
283.2061 23 9
283.2132 23 9
283.2156 43 17
283.2322 11 4
283.2346 11 4
283.237 44 17
283.2393 58 23
283.2417 81 32
283.2441 178 70
283.2465 302 118
283.2488 568 223
283.2512 730 286
283.2536 1076 422
283.256 1447 568
283.2583 1734 680
283.2607 2157 846
283.2631 2172 852
283.2655 2137 839
283.2679 2137 839
283.2702 1666 654
283.2726 1469 576
283.275 1168 458
283.2773 764 300
283.2797 532 209
283.2821 314 123
283.2845 206 81
283.2868 158 62
283.2892 85 33
283.2916 85 33
283.2939 98 38
283.2963 13 5
283.2987 12 5
283.3011 13 5
283.3153 12 5
283.3913 12 5
283.6289 12 5
284.0354 12 5
284.2495 12 5
284.2566 11 4
284.259 61 24
284.2614 20 8
284.2637 31 12
284.2661 41 16
284.2709 31 12
284.2733 41 16
284.278 20 8
289.1254 21 8
291.2454 20 8
296.5597 21 8
299.2165 21 8
300.2718 20 8
300.2816 21 8
301.1796 20 8
301.187 31 12
301.1894 41 16
301.1918 20 8
301.1943 41 16
301.1967 21 8
301.1992 52 20
301.2016 126 49
301.2041 179 70
301.2065 283 111
301.209 233 91
301.2114 275 108
301.2139 475 186
301.2163 381 149
301.2188 370 145
301.2212 465 182
301.2237 392 154
301.2261 327 128
301.2286 147 58
301.231 159 62
301.2335 168 66
301.2359 53 21
301.2384 42 16
301.2408 11 4
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301.2457 21 8
301.2482 11 4
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302.2261 20 8
318.2218 20 8
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318.2394 22 9
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319.2016 160 63
319.2042 221 87
319.2067 262 103
319.2092 418 164
319.2117 657 258
319.2143 765 300
319.2168 1007 395
319.2193 1556 611
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319.2243 1932 758
319.2268 1934 759
319.2294 2327 913
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319.2344 1980 777
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319.2395 1097 430
319.242 890 349
319.2445 657 258
319.247 427 168
319.2495 197 77
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319.2571 23 9
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319.2647 12 5
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406.2704 20 8
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480.332 203 80
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782.5123 1356 532
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782.532 2456 964
782.536 2255 885
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782.5557 2323 911
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782.5637 2096 822
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//
