MassBank Record: MSBNK-RIKEN_IMS-LQA00140
ACCESSION: MSBNK-RIKEN_IMS-LQA00140
RECORD_TITLE: PC(18:1/19,20-EpDPE); 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$NAME: PC(18:1/19,20-EpDPE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C48H82NO9P
CH$EXACT_MASS: 847.572717
CH$SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CC
CH$IUPAC: InChI=1S/C48H82NO9P/c1-6-8-9-10-11-12-13-14-16-20-23-26-29-32-35-38-47(50)54-42-44(43-56-59(52,53)55-41-40-49(3,4)5)57-48(51)39-36-33-30-27-24-21-18-15-17-19-22-25-28-31-34-37-46-45(7-2)58-46/h14-17,21-22,24-25,30-31,33-34,44-46H,6-13,18-20,23,26-29,32,35-43H2,1-5H3/b16-14-,17-15-,24-21-,25-22-,33-30-,34-31-
CH$LINK: INCHIKEY
DWDCDAGOFZUJJG-BYAQABNSSA-N
CH$LINK: PUBCHEM
CID:134728225
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-0020000091-22d391c380f8bcfda2b9
PK$NUM_PEAK: 542
PK$PEAK: m/z int. rel.int.
71.01707 12 2
71.02062 12 2
71.04663 12 2
71.05135 12 2
78.95228 12 2
78.95478 12 2
78.95602 12 2
81.06865 24 5
93.07028 12 2
93.07164 12 2
121.0949 12 2
121.098 36 7
121.1026 24 5
141.074 12 2
141.0873 12 2
147.1127 12 2
147.1144 36 7
147.1178 12 2
149.0977 12 2
149.1286 12 2
149.1303 12 2
149.1354 24 5
149.1371 12 2
152.9881 12 2
152.995 12 2
159.1147 12 2
159.1253 12 2
161.1326 12 2
161.1361 36 7
161.1379 12 2
168.0343 24 5
168.038 12 2
168.0398 66 13
168.0416 36 7
168.0434 48 10
168.0453 36 7
168.0471 24 5
172.1978 12 2
172.1996 12 2
173.1247 12 2
173.1303 12 2
173.1432 12 2
175.1421 24 5
175.1458 12 2
175.1476 12 2
175.1514 12 2
175.1532 12 2
187.1383 12 2
187.1402 12 2
187.146 12 2
187.1479 36 7
187.1498 24 5
187.1517 12 2
187.1536 12 2
189.1621 12 2
189.1641 12 2
189.1834 12 2
193.1294 12 2
193.1509 12 2
203.0999 12 2
203.1298 12 2
203.5538 12 2
203.5638 12 2
207.1353 12 2
207.1413 12 2
207.1696 12 2
209.0127 12 2
209.0188 12 2
224.06 12 2
224.0621 60 12
224.0642 48 10
224.0663 60 12
224.0684 24 5
224.0705 24 5
224.0726 12 2
224.0768 12 2
227.1779 12 2
227.1821 12 2
227.1842 12 2
227.1906 12 2
227.2773 12 2
227.2815 12 2
233.022 12 2
233.0306 12 2
241.1808 24 5
241.1852 48 10
241.1874 12 2
241.1895 12 2
241.1917 36 7
241.1939 97 19
241.1961 81 16
241.1983 64 13
241.2004 36 7
241.2026 12 2
241.2048 12 2
241.207 12 2
241.2091 12 2
241.8609 12 2
241.8674 12 2
242.0856 12 2
242.0987 12 2
245.1767 12 2
245.1833 12 2
245.1855 12 2
245.1899 24 5
245.1921 36 7
245.1942 12 2
245.1965 12 2
247.155 12 2
247.1594 12 2
247.1638 12 2
247.1682 12 2
255.1632 12 2
255.1699 12 2
255.1789 12 2
259.1599 12 2
259.1621 12 2
265.1549 12 2
265.1777 12 2
265.18 12 2
265.1823 12 2
265.1891 24 5
273.1714 12 2
273.1807 12 2
273.183 12 2
275.534 12 2
275.5386 12 2
275.5503 12 2
280.3625 12 2
280.3648 12 2
280.3766 12 2
280.4024 12 2
281.1732 12 2
281.2109 23 5
281.2132 47 9
281.2156 35 7
281.2179 68 13
281.2203 90 18
281.2227 70 14
281.225 89 18
281.2274 130 26
281.2297 146 29
281.2321 192 38
281.2344 174 34
281.2368 285 56
281.2391 475 94
281.2415 666 132
281.2438 986 195
281.2462 1058 210
281.2485 772 153
281.2509 766 152
281.2532 456 90
281.2556 554 110
281.2579 245 49
281.2603 252 50
281.2626 78 15
281.265 59 12
281.2673 35 7
281.2697 23 5
281.272 12 2
281.2767 12 2
281.2862 12 2
281.2932 12 2
283.3316 12 2
283.36 12 2
284.8304 12 2
284.8682 12 2
285.1666 12 2
285.1689 12 2
285.1713 24 5
285.1737 24 5
285.176 24 5
285.1808 67 13
285.1831 66 13
285.1855 79 16
285.1879 60 12
285.1902 36 7
285.195 36 7
285.1974 24 5
285.1997 12 2
285.2092 12 2
287.1952 12 2
287.1975 12 2
287.1999 12 2
287.2023 12 2
287.2094 12 2
287.2142 12 2
287.2166 12 2
289.5244 12 2
289.5602 12 2
299.2193 12 2
299.2217 12 2
299.2266 36 7
299.229 107 21
299.2314 114 23
299.2339 72 14
299.2363 77 15
299.2387 138 27
299.2411 64 13
299.2436 66 13
299.246 64 13
299.2484 12 2
299.2509 24 5
299.2533 12 2
299.2557 12 2
314.1915 12 2
314.194 12 2
317.1993 12 2
317.2018 12 2
325.1975 12 2
325.2 12 2
325.2026 48 10
325.2051 36 7
325.2076 60 12
325.2102 82 16
325.2127 127 25
325.2152 73 14
325.2178 98 19
325.2203 95 19
325.2228 36 7
325.2253 36 7
325.2279 12 2
325.2304 72 14
325.2329 12 2
325.2456 12 2
342.1383 12 2
342.1461 12 2
342.1512 12 2
342.159 12 2
343.1846 12 2
343.2054 59 12
343.2079 24 5
343.2106 88 17
343.2132 182 36
343.2158 290 57
343.2184 346 69
343.2209 408 81
343.2235 492 97
343.2261 450 89
343.2288 397 79
343.2314 351 70
343.2339 218 43
343.2365 120 24
343.2391 134 27
343.2417 47 9
343.2444 59 12
343.2469 12 2
343.2547 24 5
351.6702 12 2
351.6834 12 2
417.2137 12 2
417.2481 12 2
417.251 12 2
417.271 12 2
441.5512 12 2
441.5895 12 2
443.8737 12 2
443.8855 12 2
452.353 12 2
452.3619 12 2
454.0459 12 2
454.0519 12 2
457.7713 12 2
457.7773 12 2
464.0463 12 2
464.0886 12 2
466.0243 12 2
466.0576 12 2
466.6119 24 5
468.4254 12 2
468.4284 12 2
468.9324 12 2
468.978 12 2
469.221 12 2
470.2637 12 2
470.3002 12 2
470.9421 12 2
470.9543 24 5
472.9531 12 2
472.9561 12 2
476.8899 12 2
476.9144 12 2
479.113 12 2
479.1529 12 2
479.1744 12 2
479.202 12 2
479.2112 12 2
479.2143 12 2
480.6953 12 2
480.7045 12 2
488.2865 12 2
488.2989 24 5
488.302 12 2
488.3051 60 12
488.3082 12 2
488.3113 12 2
488.3144 12 2
488.3175 36 7
488.3206 24 5
488.3516 12 2
489.1888 12 2
489.2012 12 2
489.2167 12 2
490.1913 12 2
490.1975 12 2
492.7533 12 2
492.7627 12 2
496.7371 12 2
496.7433 24 5
497.3062 12 2
497.3124 12 2
497.3468 12 2
497.3531 12 2
499.2504 24 5
506.2916 12 2
506.2948 60 12
506.2979 24 5
506.3011 65 13
506.3042 48 10
506.3074 60 12
506.3105 82 16
506.3137 114 23
506.3169 138 27
506.32 102 20
506.3232 85 17
506.3263 79 16
506.3295 156 31
506.3326 69 14
506.3358 105 21
506.3389 72 14
506.3421 12 2
506.3452 36 7
506.3484 36 7
506.3516 24 5
511.9182 12 2
511.9404 12 2
518.5048 12 2
518.5112 12 2
520.5828 24 5
521.2806 12 2
521.2902 12 2
523.5631 24 5
523.5695 12 2
523.5792 12 2
526.848 12 2
526.8577 12 2
540.0221 12 2
540.0253 12 2
544.2412 12 2
544.251 12 2
550.2585 12 2
550.275 24 5
550.2816 12 2
550.2849 36 7
550.2914 36 7
550.2947 12 2
550.298 12 2
550.3013 36 7
550.3079 12 2
550.3112 24 5
550.3145 12 2
550.3243 12 2
550.3309 12 2
568.2816 24 5
568.2916 48 10
568.295 48 10
568.2983 75 15
568.3017 66 13
568.305 76 15
568.3083 36 7
568.3117 24 5
568.3151 12 2
568.3184 12 2
568.3217 24 5
568.3251 12 2
568.3284 24 5
568.3351 24 5
568.3484 12 2
616.3914 12 2
616.4158 12 2
761.4639 12 2
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761.4716 12 2
761.4755 12 2
761.4793 36 7
761.5026 12 2
761.5064 12 2
761.518 12 2
787.4695 12 2
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787.4971 12 2
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819.5313 12 2
819.5594 12 2
826.972 12 2
827.0003 12 2
829.8745 12 2
829.8826 12 2
829.8867 12 2
829.8907 12 2
829.8947 12 2
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829.9069 12 2
829.9149 12 2
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829.9715 12 2
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830.0361 12 2
831.5117 12 2
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831.5359 12 2
831.5683 12 2
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832.3248 12 2
832.3734 12 2
832.3855 12 2
832.4502 12 2
832.4826 11 2
832.4907 11 2
832.4947 22 4
832.4988 33 7
832.5028 33 7
832.5068 108 21
832.5109 120 24
832.515 277 55
832.519 420 83
832.5231 663 131
832.5271 1235 245
832.5311 1684 334
832.5352 2268 449
832.5392 3170 628
832.5433 3955 783
832.5473 4752 941
832.5514 4561 904
832.5554 5043 999
832.5594 3610 715
832.5635 2646 524
832.5676 2097 415
832.5716 1625 322
832.5757 801 159
832.5797 672 133
832.5837 372 74
832.5878 129 26
832.5919 92 18
832.5959 69 14
832.5999 22 4
832.604 22 4
832.608 22 4
832.6121 44 9
832.6161 11 2
832.6323 34 7
832.6404 12 2
832.8954 12 2
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833.3812 12 2
833.3853 12 2
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846.5634 12 2
846.6042 12 2
847.4818 24 5
847.4859 36 7
847.49 60 12
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847.4982 60 12
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847.5063 74 15
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847.5145 60 12
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847.5226 60 12
847.5267 36 7
847.5349 12 2
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847.5513 12 2
847.6492 24 5
903.7302 12 2
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906.4856 12 2
906.5024 12 2
906.5236 24 5
906.532 24 5
906.5363 47 9
906.5405 24 5
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906.5489 35 7
906.5531 96 19
906.5574 85 17
906.5616 208 41
906.5658 333 66
906.57 244 48
906.5743 397 79
906.5785 396 78
906.5827 540 107
906.5869 360 71
906.5911 363 72
906.5953 401 79
906.5996 379 75
906.6038 182 36
906.608 152 30
906.6122 127 25
906.6165 85 17
906.6207 71 14
906.6249 66 13
906.6292 64 13
906.6334 70 14
906.6376 35 7
906.6418 35 7
906.6503 36 7
906.6545 12 2
906.6629 12 2
907.3134 12 2
907.3514 12 2
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