MassBank Record: MSBNK-RIKEN_IMS-LQA00043
ACCESSION: MSBNK-RIKEN_IMS-LQA00043
RECORD_TITLE: PC(16:0/20-HDoHE); 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$NAME: PC(16:0/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H80NO9P
CH$EXACT_MASS: 821.557067
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C46H80NO9P/c1-6-8-9-10-11-12-13-18-22-25-28-31-34-37-45(49)53-41-44(42-55-57(51,52)54-40-39-47(3,4)5)56-46(50)38-35-32-29-26-23-20-17-15-14-16-19-21-24-27-30-33-36-43(48)7-2/h14-15,19-21,23,27,29-30,32-33,36,43-44,48H,6-13,16-18,22,24-26,28,31,34-35,37-42H2,1-5H3/b15-14-,21-19-,23-20-,30-27-,32-29-,36-33+
CH$LINK: INCHIKEY
JNSSWVLBMFABBV-MDJZYYACSA-N
AC$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$SPLASH: splash10-0a4i-0021000090-af04cb8267c1ee9d5a32
PK$NUM_PEAK: 434
PK$PEAK: m/z int. rel.int.
78.96014 10 6
78.96139 10 6
78.9639 15 9
78.96515 10 6
93.07198 10 6
107.0869 10 6
107.0898 10 6
107.0913 10 6
121.1058 10 6
149.1354 10 6
159.1348 10 6
161.1363 10 6
168.0363 10 6
168.0381 20 13
168.0399 36 23
168.0436 15 9
168.0454 20 13
168.0472 15 9
179.1499 10 6
185.1271 10 6
187.1406 10 6
187.1425 15 9
187.1445 15 9
187.1464 20 13
187.1522 10 6
187.1541 20 13
189.1592 15 9
189.165 10 6
224.0497 10 6
224.054 10 6
224.0561 10 6
224.0603 20 13
224.0624 10 6
224.0645 20 13
224.0667 15 9
224.0688 41 26
224.0709 15 9
224.073 15 9
224.0751 15 9
224.0772 15 9
227.1736 10 6
227.1758 25 16
227.18 10 6
227.1821 20 13
241.1765 10 6
241.1809 10 6
241.183 36 23
241.1853 31 20
241.1874 61 38
241.1896 51 32
241.1918 112 71
241.194 92 58
241.1962 61 38
241.1984 112 71
241.2006 51 32
241.2028 56 35
241.205 36 23
241.2072 15 9
241.2094 20 13
241.2181 10 6
242.0779 10 6
242.0801 10 6
242.6314 10 6
253.2058 10 6
254.4264 10 6
254.4489 10 6
255.0525 10 6
255.2057 15 9
255.208 21 13
255.2125 36 23
255.2148 47 30
255.217 68 43
255.2193 152 96
255.2215 105 66
255.2238 241 152
255.226 263 166
255.2283 294 185
255.2305 315 199
255.2328 463 292
255.235 489 308
255.2373 337 212
255.2395 268 169
255.2418 274 173
255.2441 189 119
255.2463 126 79
255.2486 63 40
255.2508 47 30
255.2531 37 23
255.2553 26 16
255.2576 21 13
255.2598 10 6
256.2324 15 9
256.2414 10 6
271.1722 10 6
280.352 10 6
281.2055 10 6
281.2079 31 20
281.2102 20 13
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281.215 31 20
281.2173 61 38
281.2197 97 61
281.2221 56 35
281.2244 107 67
281.2268 92 58
281.2292 117 74
281.2315 97 61
281.2339 92 58
281.2363 66 42
281.2386 51 32
281.241 36 23
281.2434 51 32
281.2457 41 26
281.2481 15 9
281.2505 20 13
281.2528 15 9
281.2552 20 13
281.2623 10 6
282.2357 10 6
285.166 10 6
285.1707 20 13
285.1731 15 9
285.1755 20 13
285.1779 46 29
285.1803 56 35
285.1826 71 45
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285.1874 56 35
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285.197 10 6
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285.2041 10 6
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299.2286 61 38
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299.236 71 45
299.2384 87 55
299.2408 66 42
299.2433 31 20
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299.2482 41 26
299.2506 31 20
299.2531 25 16
299.2555 20 13
299.2604 20 13
299.2628 10 6
317.1981 15 9
317.2006 15 9
317.2031 25 16
317.2056 10 6
317.2107 20 13
317.2132 25 16
317.2157 15 9
317.2182 10 6
317.2207 25 16
317.2232 15 9
317.2257 10 6
317.2283 15 9
325.1913 10 6
325.1938 15 9
325.1964 15 9
325.1989 41 26
325.2014 36 23
325.204 46 29
325.2065 87 55
325.209 107 67
325.2116 92 58
325.2141 127 80
325.2167 87 55
325.2192 82 52
325.2218 56 35
325.2243 97 61
325.2269 46 29
325.2294 56 35
325.232 36 23
325.2345 15 9
325.2371 10 6
325.2396 10 6
325.2421 20 13
325.2447 10 6
326.2328 10 6
327.2453 10 6
342.1881 10 6
343.1937 10 6
343.199 10 6
343.2016 26 16
343.2042 72 45
343.2068 93 59
343.2094 119 75
343.212 142 90
343.2146 146 92
343.2173 173 109
343.2199 282 178
343.2225 203 128
343.2251 303 191
343.2277 334 211
343.2303 265 167
343.2329 228 144
343.2356 286 180
343.2382 207 130
343.2408 134 84
343.2434 144 91
343.246 118 74
343.2486 67 42
343.2513 36 23
343.2538 16 10
343.2565 26 16
343.2591 10 6
343.2643 15 9
344.2113 10 6
344.2244 10 6
344.2322 10 6
344.2375 10 6
357.2298 10 6
391.2198 10 6
391.2226 10 6
391.2254 10 6
409.2362 10 6
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409.2534 15 9
462.2936 15 9
462.2966 10 6
462.2996 10 6
462.3027 15 9
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462.3087 20 13
462.3148 15 9
462.3209 10 6
467.7826 10 6
480.2762 15 9
480.2792 20 13
480.2823 10 6
480.2854 25 16
480.2916 25 16
480.2947 61 38
480.2978 76 48
480.3009 92 58
480.304 82 52
480.3071 138 87
480.3102 97 61
480.3133 71 45
480.3163 92 58
480.3194 46 29
480.3225 92 58
480.3256 56 35
480.3287 41 26
480.3318 46 29
480.3349 31 20
480.3411 15 9
480.3596 15 9
494.2729 10 6
550.2725 10 6
550.2758 10 6
550.2791 10 6
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565.2642 10 6
568.2975 20 13
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806.5292 1292 814
806.5332 1187 748
806.5372 1421 896
806.5413 1585 999
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806.5493 1352 852
806.5533 1137 717
806.5573 1373 865
806.5613 1017 641
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806.5733 739 466
806.5773 448 282
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806.5853 328 207
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//
