MassBank Record: MSBNK-RIKEN_IMS-LQA00129
ACCESSION: MSBNK-RIKEN_IMS-LQA00129
RECORD_TITLE: PC(18:1/11,12-EpETE); 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$NAME: PC(18:1/11,12-EpETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-24-28-32-36-45(48)52-40-42(41-54-57(50,51)53-39-38-47(3,4)5)55-46(49)37-33-29-25-22-23-27-31-35-44-43(56-44)34-30-26-13-11-9-7-2/h9,11,17-18,22,25-27,30-31,42-44H,6-8,10,12-16,19-21,23-24,28-29,32-41H2,1-5H3/b11-9-,18-17-,25-22-,30-26-,31-27-
CH$LINK: INCHIKEY
QXOXPCYDQSLZQR-XHTBZTTHSA-N
CH$LINK: PUBCHEM
CID:134762673
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 880.5709227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-0a4i-0021000090-2702b88619239c3390f4
PK$NUM_PEAK: 392
PK$PEAK: m/z int. rel.int.
109.1029 20 9
109.1043 20 9
121.0952 20 9
121.103 31 13
121.1139 20 9
145.1072 20 9
149.0944 20 9
149.0961 20 9
149.0978 20 9
149.0996 20 9
149.103 31 13
150.104 20 9
150.1057 20 9
163.1056 20 9
163.1164 20 9
163.1182 20 9
163.12 20 9
165.0993 21 9
165.1283 21 9
165.1319 21 9
167.0959 42 18
167.0977 52 22
167.0995 93 40
167.1014 166 72
167.1032 176 76
167.105 198 85
167.1068 188 81
167.1087 251 108
167.1105 199 86
167.1123 146 63
167.1141 115 50
167.116 145 63
167.1178 62 27
167.1196 42 18
167.1214 32 14
167.1251 21 9
167.1269 41 18
168.0383 41 18
168.042 31 13
168.0438 20 9
168.0475 31 13
168.0493 20 9
168.0548 41 18
168.0566 20 9
177.0788 20 9
179.0935 20 9
179.0954 31 13
179.0973 51 22
179.0992 31 13
179.1011 31 13
179.103 61 26
179.1048 71 31
179.1067 51 22
179.1086 71 31
179.1105 20 9
179.1124 31 13
179.1143 71 31
179.1162 41 18
179.1199 51 22
179.1218 20 9
195.091 20 9
195.093 20 9
195.095 20 9
195.0969 31 13
195.0989 31 13
195.1009 20 9
195.1028 31 13
195.1048 31 13
195.1068 20 9
195.1087 20 9
201.1622 20 9
201.1682 20 9
207.0928 20 9
207.0948 31 13
207.0968 31 13
207.0989 41 18
207.1009 51 22
207.1029 51 22
207.1049 51 22
207.109 20 9
207.1131 41 18
208.0991 20 9
208.1011 20 9
208.1031 20 9
208.1052 31 13
208.1072 71 31
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208.1113 41 18
208.1133 51 22
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208.1174 41 18
208.1194 20 9
208.1215 20 9
224.0563 20 9
224.0605 31 13
224.0626 20 9
224.0647 51 22
224.0668 51 22
224.0689 31 13
224.071 31 13
224.0732 31 13
224.0753 20 9
224.0774 20 9
224.0795 31 13
242.0758 20 9
255.1923 20 9
255.1946 20 9
255.1991 20 9
255.2013 51 22
255.2036 71 31
255.2058 92 40
255.2081 71 31
255.2103 133 57
255.2126 82 35
255.2148 102 44
255.2171 102 44
255.2194 82 35
255.2216 20 9
255.2239 61 26
255.2284 20 9
255.2306 20 9
273.2161 20 9
273.2184 41 18
273.2208 42 18
273.2231 20 9
273.2278 31 13
273.2301 20 9
273.2441 21 9
280.3615 21 9
280.3898 21 9
280.3922 21 9
281.1275 21 9
281.189 21 9
281.2197 21 9
281.2221 21 9
281.2245 83 36
281.2268 116 50
281.2292 129 56
281.2316 193 83
281.2339 152 66
281.2363 402 173
281.2387 449 194
281.241 573 247
281.2434 858 370
281.2458 791 341
281.2481 813 351
281.2505 865 373
281.2529 955 412
281.2552 681 294
281.2576 549 237
281.26 363 157
281.2623 351 151
281.2647 119 51
281.2671 152 66
281.2694 120 52
281.2718 44 19
281.2742 33 14
281.2765 33 14
281.2789 11 5
281.2813 11 5
281.2907 11 5
281.3428 11 5
281.6648 11 5
282.2334 20 9
282.2499 62 27
282.2547 21 9
299.1774 20 9
299.1823 20 9
299.1847 20 9
299.192 61 26
299.1945 31 13
299.1969 92 40
299.1993 92 40
299.2018 102 44
299.2042 133 57
299.2067 61 26
299.2091 31 13
299.2115 53 23
299.214 31 13
299.2164 20 9
299.2213 20 9
299.2286 21 9
301.2113 21 9
305.2506 21 9
316.2137 21 9
317.1779 31 13
317.183 51 22
317.1855 31 13
317.188 32 14
317.1905 85 37
317.193 116 50
317.1955 182 79
317.198 245 106
317.2006 485 209
317.2031 358 154
317.2056 478 206
317.2081 531 229
317.2106 565 244
317.2131 675 291
317.2156 653 282
317.2181 660 285
317.2207 489 211
317.2232 378 163
317.2257 293 126
317.2282 76 33
317.2307 66 28
317.2332 43 19
317.2357 120 52
317.2383 98 42
317.2408 56 24
317.2433 44 19
317.2458 11 5
318.7151 11 5
320.2561 11 5
327.2452 11 5
417.2469 31 13
445.2847 20 9
488.2865 20 9
488.2959 20 9
488.299 20 9
488.3021 82 35
488.3052 92 40
488.3083 41 18
488.3115 41 18
488.3146 61 26
488.3177 82 35
488.3208 20 9
488.3239 41 18
488.3271 20 9
488.3333 31 13
488.3364 20 9
494.9564 21 9
504.7416 21 9
506.2739 21 9
506.2834 31 13
506.2866 21 9
506.2898 41 18
506.2961 31 13
506.2993 136 59
506.3025 175 75
506.3056 136 59
506.3088 156 67
506.312 292 126
506.3152 105 45
506.3183 231 100
506.3215 177 76
506.3247 156 67
506.3279 260 112
506.3311 301 130
506.3342 197 85
506.3374 207 89
506.3405 205 88
506.3438 144 62
506.3469 61 26
506.3501 31 13
506.3533 82 35
506.3596 20 9
524.257 20 9
524.2764 20 9
524.2829 51 22
524.2861 20 9
524.2894 51 22
542.2681 41 18
542.2714 20 9
542.278 31 13
542.2813 31 13
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542.3043 41 18
542.3076 20 9
542.3141 31 13
735.4658 20 9
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804.0291 20 9
806.4074 23 10
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806.4635 20 9
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806.4796 221 95
806.4835 281 121
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806.4916 303 131
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806.4996 719 310
806.5035 850 367
806.5076 929 401
806.5116 1381 596
806.5156 1449 625
806.5196 1791 773
806.5236 1692 730
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806.5316 2244 968
806.5356 2082 898
806.5396 2316 999
806.5436 2285 986
806.5477 2264 977
806.5516 2019 871
806.5557 2044 882
806.5597 1705 735
806.5637 1385 597
806.5677 1062 458
806.5717 729 314
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806.5797 619 267
806.5837 343 148
806.5877 188 81
806.5917 278 120
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806.6038 115 50
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821.5149 20 9
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880.5604 158 68
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880.573 199 86
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//