MassBank Record: MSBNK-RIKEN_IMS-LQA00141
ACCESSION: MSBNK-RIKEN_IMS-LQA00141
RECORD_TITLE: PC(18:1/20-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$NAME: PC(18:1/20-HDoHE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C48H82NO9P
CH$EXACT_MASS: 847.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CC
CH$IUPAC: InChI=1S/C48H82NO9P/c1-6-8-9-10-11-12-13-14-17-21-24-27-30-33-36-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-37-34-31-28-25-22-19-16-15-18-20-23-26-29-32-35-38-45(50)7-2/h14-17,20,22-23,25,29,31-32,34-35,38,45-46,50H,6-13,18-19,21,24,26-28,30,33,36-37,39-44H2,1-5H3/b16-15-,17-14-,23-20-,25-22-,32-29-,34-31-,38-35+
CH$LINK: INCHIKEY
XWWGMCAQXWQIOD-CMYKRNPRSA-N
CH$LINK: PUBCHEM
CID:134780147
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 906.5865727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0011000091-f35dd727e5926bb721b0
PK$NUM_PEAK: 377
PK$PEAK: m/z int. rel.int.
71.0137 12 6
71.01488 12 6
78.9587 12 6
78.96244 12 6
107.0813 12 6
107.0885 12 6
121.089 12 6
121.0998 12 6
133.1009 12 6
133.1025 12 6
135.1149 12 6
135.1198 12 6
141.4744 12 6
141.4794 12 6
147.1164 24 12
147.1249 12 6
161.1347 12 6
161.1471 12 6
168.0347 12 6
168.0365 12 6
168.0383 12 6
168.0401 24 12
168.0437 24 12
168.0474 24 12
168.0492 12 6
187.1444 12 6
187.1463 12 6
187.1521 24 12
187.154 12 6
189.1625 12 6
189.1683 12 6
206.7019 12 6
206.7321 12 6
207.1377 12 6
207.1397 24 12
224.0562 12 6
224.0646 12 6
224.0688 24 12
224.073 12 6
224.0772 12 6
225.9939 12 6
226.0319 12 6
227.1741 12 6
227.1762 12 6
227.1804 12 6
227.1952 12 6
241.1791 12 6
241.1812 12 6
241.1856 12 6
241.1878 12 6
241.1921 24 12
241.1943 24 12
241.1965 60 30
241.1987 24 12
241.2009 60 30
241.2052 12 6
241.2074 12 6
245.1815 12 6
245.1837 12 6
245.1881 12 6
247.162 12 6
247.1642 12 6
247.1774 12 6
280.2855 12 6
280.2878 12 6
280.3582 24 12
280.3629 12 6
280.37 12 6
281.2137 12 6
281.2161 36 18
281.2184 12 6
281.2208 36 18
281.2231 65 32
281.2255 59 29
281.2278 59 29
281.2302 87 43
281.2325 132 66
281.2349 105 52
281.2372 127 63
281.2396 169 84
281.2419 193 96
281.2443 232 115
281.2466 237 118
281.249 211 105
281.2513 255 127
281.2537 159 79
281.256 156 77
281.2584 99 49
281.2608 36 18
281.2631 59 29
281.2655 24 12
281.2678 24 12
281.2702 12 6
281.2749 12 6
282.2448 48 24
282.2472 24 12
285.1671 12 6
285.1718 24 12
285.1765 24 12
285.1789 48 24
285.1813 60 30
285.1836 48 24
285.186 48 24
285.1884 70 35
285.1907 36 18
285.1931 24 12
285.1955 12 6
285.1978 24 12
299.2198 12 6
299.2223 12 6
299.2271 12 6
299.2295 24 12
299.232 60 30
299.2344 24 12
299.2368 48 24
299.2392 60 30
299.2417 60 30
299.2441 12 6
299.2465 12 6
299.2489 12 6
299.2562 24 12
311.2258 12 6
311.2332 12 6
311.2406 12 6
325.1981 36 18
325.2006 12 6
325.2031 24 12
325.2057 48 24
325.2107 62 31
325.2132 71 35
325.2158 48 24
325.2183 64 32
325.2208 70 35
325.2234 60 30
325.2259 24 12
325.2284 12 6
325.2309 24 12
325.2335 12 6
343.2085 36 18
343.2111 36 18
343.2137 91 45
343.2163 126 63
343.2189 156 77
343.2215 166 82
343.2241 159 79
343.2267 272 135
343.2293 210 104
343.2319 184 91
343.2345 224 111
343.2371 111 55
343.2397 136 68
343.2423 36 18
343.2449 36 18
343.2475 24 12
343.2501 12 6
343.2527 12 6
343.2579 12 6
355.2199 12 6
355.2357 12 6
459.8659 24 12
471.3478 12 6
471.3569 12 6
486.7698 12 6
486.7791 12 6
488.3058 24 12
488.309 24 12
488.3121 12 6
488.3214 12 6
488.3275 12 6
490.279 12 6
490.2883 12 6
491.2204 12 6
491.2484 12 6
492.4366 24 12
493.7696 12 6
493.7727 12 6
506.2987 24 12
506.3018 12 6
506.305 36 18
506.3081 36 18
506.3113 36 18
506.3145 84 42
506.3176 60 30
506.3208 60 30
506.3239 36 18
506.3271 24 12
506.3302 60 30
506.3334 12 6
506.3365 24 12
506.3397 12 6
506.3429 12 6
506.346 12 6
506.3523 12 6
506.3586 12 6
519.7103 12 6
519.7135 12 6
550.2199 12 6
550.2725 12 6
550.2857 12 6
550.289 12 6
550.2955 24 12
550.3021 12 6
550.3054 12 6
568.2891 24 12
568.2958 12 6
568.2992 12 6
568.3025 36 18
568.3058 12 6
568.3126 24 12
568.3159 24 12
568.3192 12 6
568.3259 24 12
593.16 12 6
593.1669 12 6
597.1222 12 6
597.1428 12 6
729.4648 12 6
729.4686 12 6
761.4456 12 6
761.4495 12 6
761.4533 12 6
761.4572 24 12
761.4611 24 12
761.465 24 12
761.4688 24 12
761.4727 36 18
761.4766 24 12
761.4804 24 12
761.4843 60 30
761.4882 24 12
761.492 12 6
761.4959 12 6
761.4998 12 6
761.5075 12 6
761.5153 12 6
769.478 12 6
769.4818 12 6
769.5013 12 6
785.4568 12 6
785.4686 12 6
787.4903 12 6
787.4943 12 6
813.5009 12 6
813.5409 12 6
829.8918 12 6
829.8999 24 12
829.912 12 6
829.9403 12 6
832.2531 12 6
832.3219 12 6
832.415 12 6
832.4838 12 6
832.4918 35 17
832.4999 23 11
832.504 11 5
832.5081 180 89
832.5121 93 46
832.5161 167 83
832.5202 196 97
832.5242 336 167
832.5283 623 309
832.5323 838 416
832.5364 929 461
832.5404 1321 656
832.5444 1835 911
832.5485 1474 732
832.5526 2012 999
832.5566 1764 876
832.5607 1334 662
832.5647 1316 653
832.5687 775 385
832.5728 508 252
832.5768 479 238
832.5809 363 180
832.5849 277 138
832.589 162 80
832.593 194 96
832.597 76 38
832.6011 46 23
832.6052 34 17
832.6092 35 17
832.6133 46 23
832.6173 12 6
832.6254 12 6
832.6375 12 6
832.8035 12 6
832.8196 12 6
837.424 12 6
837.428 12 6
839.9178 12 6
839.9545 12 6
840.6334 12 6
840.6863 12 6
840.7351 12 6
840.7635 12 6
841.512 12 6
841.5608 12 6
844.5214 12 6
844.5295 12 6
844.5458 48 24
844.558 12 6
844.5621 12 6
845.5406 12 6
845.5569 12 6
846.5156 12 6
846.536 24 12
846.5401 24 12
846.5442 24 12
846.5483 12 6
846.5524 24 12
846.5565 36 18
846.5605 12 6
846.5646 12 6
846.5687 24 12
846.5728 36 18
846.5768 24 12
846.585 24 12
846.5891 12 6
846.5931 24 12
846.6013 12 6
847.4749 12 6
847.4871 12 6
847.4912 12 6
847.4953 36 18
847.4993 12 6
847.5034 12 6
847.5075 24 12
847.5157 24 12
847.5198 12 6
847.5239 36 18
847.528 12 6
847.532 12 6
847.5361 12 6
847.5402 24 12
847.5443 12 6
847.5524 12 6
854.2907 12 6
854.3358 12 6
903.6978 12 6
903.7484 12 6
903.7863 12 6
905.9971 12 6
906.0308 12 6
906.4531 12 6
906.4573 12 6
906.4699 12 6
906.4868 12 6
906.5333 12 6
906.5375 24 12
906.5417 24 12
906.546 12 6
906.5502 48 24
906.5544 88 44
906.5586 59 29
906.5629 74 37
906.5671 137 68
906.5713 166 82
906.5755 201 100
906.5797 107 53
906.584 117 58
906.5882 205 102
906.5924 152 75
906.5966 146 72
906.6008 175 87
906.605 169 84
906.6093 104 52
906.6135 72 36
906.6177 59 29
906.6219 48 24
906.6262 64 32
906.6304 36 18
906.6346 24 12
906.6431 24 12
906.6473 12 6
906.6558 12 6
906.66 12 6
906.6642 12 6
//