ACCESSION: MSBNK-NaToxAq-NA002875
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2020.02.21
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2309
CH$NAME: Aconitin
CH$NAME: Aconitine
CH$NAME: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C34H47NO11
CH$EXACT_MASS: 645.3149
CH$SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
CH$IUPAC: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
CH$LINK: CAS
302-27-2
CH$LINK: CHEBI
2430
CH$LINK: KEGG
C06091
CH$LINK: PUBCHEM
CID:245005
CH$LINK: INCHIKEY
XFSBVAOIAHNAPC-XTHSEXKGSA-N
CH$LINK: CHEMSPIDER
214292
CH$LINK: COMPTOX
DTXSID4046319
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.743 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 646.3222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-05n0-0314190000-df77d7e86f9058abce5c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.044 C3H7O2+ 1 75.0441 -0.44
85.0282 C4H5O2+ 1 85.0284 -2.25
105.0335 C7H5O+ 1 105.0335 -0.13
108.0808 C7H10N+ 1 108.0808 -0.17
109.0649 C7H9O+ 1 109.0648 0.66
110.0962 C7H12N+ 1 110.0964 -1.83
111.0804 C7H11O+ 1 111.0804 0.03
117.0697 C9H9+ 1 117.0699 -1.4
129.07 C10H9+ 1 129.0699 0.82
137.0595 C8H9O2+ 1 137.0597 -1.54
140.1068 C8H14NO+ 1 140.107 -1.46
141.0911 C8H13O2+ 1 141.091 0.53
142.1226 C8H16NO+ 1 142.1226 -0.38
152.1067 C9H14NO+ 1 152.107 -1.86
159.0807 C11H11O+ 1 159.0804 1.88
161.0962 C11H13O+ 1 161.0961 0.52
165.0539 C9H9O3+ 1 165.0546 -4.3
171.081 C12H11O+ 1 171.0804 3.44
174.0908 C11H12NO+ 1 174.0913 -2.89
186.1281 C13H16N+ 1 186.1277 2.01
188.0702 C11H10NO2+ 1 188.0706 -2.29
202.0865 C12H12NO2+ 1 202.0863 1.16
205.1007 C16H13+ 2 205.1012 -2.53
207.1169 C16H15+ 2 207.1168 0.59
209.0958 C15H13O+ 2 209.0961 -1.49
216.1386 C14H18NO+ 1 216.1383 1.59
217.1013 C17H13+ 2 217.1012 0.61
218.1543 C14H20NO+ 1 218.1539 1.43
219.0813 C16H11O+ 1 219.0804 4.05
223.1119 C16H15O+ 2 223.1117 0.61
225.0906 C15H13O2+ 1 225.091 -1.94
233.0962 C17H13O+ 2 233.0961 0.63
235.1118 C17H15O+ 2 235.1117 0.37
237.0919 C16H13O2+ 1 237.091 3.95
239.1058 C16H15O2+ 1 239.1067 -3.41
251.1065 C17H15O2+ 1 251.1067 -0.75
259.0961 C15H15O4+ 1 259.0965 -1.65
261.0906 C18H13O2+ 1 261.091 -1.69
263.1065 C18H15O2+ 1 263.1067 -0.73
265.123 C18H17O2+ 1 265.1223 2.75
279.1012 C18H15O3+ 1 279.1016 -1.27
293.1172 C19H17O3+ 1 293.1172 -0.05
295.1336 C19H19O3+ 1 295.1329 2.35
308.1647 C20H22NO2+ 1 308.1645 0.59
318.1501 C21H20NO2+ 1 318.1489 3.91
322.1809 C21H24NO2+ 1 322.1802 2.38
324.161 C20H22NO3+ 1 324.1594 4.76
325.1435 C20H21O4+ 1 325.1434 0.22
340.1896 C21H26NO3+ 2 340.1907 -3.4
344.2226 C21H30NO3+ 1 344.222 1.56
350.175 C22H24NO3+ 1 350.1751 -0.24
351.179 C19H27O6+ 1 351.1802 -3.51
354.2064 C22H28NO3+ 1 354.2064 -0.02
355.1539 C21H23O5+ 1 355.154 -0.19
368.1856 C22H26NO4+ 1 368.1856 -0.02
369.1891 C19H29O7+ 1 369.1908 -4.45
372.2174 C22H30NO4+ 1 372.2169 1.17
376.2485 C22H34NO4+ 1 376.2482 0.8
382.2015 C23H28NO4+ 1 382.2013 0.61
400.2111 C23H30NO5+ 2 400.2118 -1.76
404.243 C23H34NO5+ 1 404.2431 -0.25
405.2461 C30H31N+ 1 405.2451 2.4
414.2272 C24H32NO5+ 1 414.2275 -0.83
472.2121 C29H30NO5+ 1 472.2118 0.61
476.2427 C29H34NO5+ 2 476.2431 -0.94
478.2219 C28H32NO6+ 2 478.2224 -1.14
490.2225 C29H32NO6+ 1 490.2224 0.11
494.2537 C29H36NO6+ 1 494.2537 -0.01
495.2575 C26H39O9+ 1 495.2589 -2.69
504.2378 C30H34NO6+ 2 504.2381 -0.6
505.2407 C27H37O9+ 1 505.2432 -4.91
522.2487 C30H36NO7+ 1 522.2486 0.21
526.2799 C30H40NO7+ 1 526.2799 0.04
527.2833 C27H43O10+ 1 527.2851 -3.34
536.2646 C31H38NO7+ 1 536.2643 0.63
537.268 C28H41O10+ 1 537.2694 -2.58
554.275 C31H40NO8+ 1 554.2748 0.21
555.2781 C28H43O11+ 1 555.28 -3.44
568.2903 C32H42NO8+ 2 568.2905 -0.35
586.3015 C32H44NO9+ 1 586.3011 0.76
596.2856 C33H42NO9+ 1 596.2854 0.27
614.2967 C33H44NO10+ 1 614.296 1.23
646.3232 C34H48NO11+ 1 646.3222 1.53
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
75.044 3136.6 26
85.0282 1492.8 12
105.0335 75630.2 641
108.0808 1347.9 11
109.0649 2366.6 20
110.0962 2454.4 20
111.0804 6045.2 51
117.0697 1123.9 9
129.07 1936.4 16
137.0595 1549.9 13
140.1068 2012.5 17
141.0911 1570 13
142.1226 5628.1 47
152.1067 3587.6 30
159.0807 1802.7 15
161.0962 1728 14
165.0539 1467 12
171.081 1326.3 11
174.0908 3315.8 28
186.1281 1803.5 15
188.0702 1076.6 9
202.0865 2549.4 21
205.1007 2134.4 18
207.1169 1411.6 11
209.0958 1339.7 11
216.1386 1526 12
217.1013 1515.6 12
218.1543 4840.3 41
219.0813 1253.9 10
223.1119 1750.2 14
225.0906 1171.1 9
233.0962 4198 35
235.1118 3714.4 31
237.0919 1831.5 15
239.1058 1288.4 10
251.1065 4139 35
259.0961 3618.7 30
261.0906 3698.6 31
263.1065 2122.9 18
265.123 3022.8 25
279.1012 2159.6 18
293.1172 4639.6 39
295.1336 2519.4 21
308.1647 1675.2 14
318.1501 2168.3 18
322.1809 1133.4 9
324.161 1299.7 11
325.1435 3523.8 29
340.1896 3101.4 26
344.2226 1361.1 11
350.175 7499.5 63
351.179 1200 10
354.2064 3080.4 26
355.1539 1155.4 9
368.1856 80647.7 684
369.1891 19746.6 167
372.2174 5956.9 50
376.2485 4113.1 34
382.2015 2245 19
400.2111 2308.6 19
404.243 15540 131
405.2461 2924.5 24
414.2272 2565.1 21
472.2121 3449.9 29
476.2427 8100.3 68
478.2219 1861.4 15
490.2225 4192.4 35
494.2537 12729.1 108
495.2575 4175.3 35
504.2378 8670.3 73
505.2407 2287.6 19
522.2487 15572.6 132
526.2799 41476.7 352
527.2833 13046 110
536.2646 22101.4 187
537.268 7204.5 61
554.275 42797.2 363
555.2781 12678.7 107
568.2903 3092.8 26
586.3015 117692.2 999
596.2856 3844 32
614.2967 1308.6 11
646.3232 29582.7 251
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