ACCESSION: MSBNK-NaToxAq-NA002877
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 50%; 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 50% (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: splash10-0a4i-0924120000-672f91a1d1f82c379582
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 -0.97
75.044 C3H7O2+ 1 75.0441 -0.34
84.0809 C5H10N+ 1 84.0808 1.65
85.0284 C4H5O2+ 1 85.0284 0.08
88.0759 C4H10NO+ 1 88.0757 2.89
91.0541 C7H7+ 1 91.0542 -1.03
102.0914 C5H12NO+ 1 102.0913 0.2
105.0335 C7H5O+ 1 105.0335 0.01
108.0809 C7H10N+ 1 108.0808 0.82
109.0648 C7H9O+ 1 109.0648 0.31
110.0963 C7H12N+ 1 110.0964 -0.86
111.0805 C7H11O+ 1 111.0804 0.23
112.0756 C6H10NO+ 1 112.0757 -0.76
113.0836 C6H11NO+ 1 113.0835 1
117.07 C9H9+ 1 117.0699 1.28
121.0644 C8H9O+ 1 121.0648 -3.47
122.0964 C8H12N+ 1 122.0964 -0.48
129.0699 C10H9+ 1 129.0699 -0.13
131.0855 C10H11+ 1 131.0855 0
137.0597 C8H9O2+ 1 137.0597 0.01
140.107 C8H14NO+ 1 140.107 -0.26
141.0696 C11H9+ 1 141.0699 -2.31
141.091 C8H13O2+ 1 141.091 0.21
142.1226 C8H16NO+ 1 142.1226 -0.59
147.044 C9H7O2+ 1 147.0441 -0.7
147.0804 C10H11O+ 1 147.0804 -0.03
148.1123 C10H14N+ 1 148.1121 1.36
152.1068 C9H14NO+ 1 152.107 -1.26
155.0848 C12H11+ 1 155.0855 -4.79
159.0807 C11H11O+ 1 159.0804 1.5
161.0959 C11H13O+ 1 161.0961 -0.9
162.0909 C10H12NO+ 1 162.0913 -2.48
164.1065 C10H14NO+ 1 164.107 -2.83
165.0545 C9H9O3+ 1 165.0546 -0.69
165.0697 C13H9+ 1 165.0699 -0.86
167.0855 C13H11+ 1 167.0855 -0.3
169.0647 C12H9O+ 1 169.0648 -0.5
171.0802 C12H11O+ 1 171.0804 -1.37
172.1124 C12H14N+ 1 172.1121 1.71
174.0916 C11H12NO+ 1 174.0913 1.23
178.1226 C11H16NO+ 1 178.1226 -0.06
179.0859 C14H11+ 1 179.0855 1.92
181.1011 C14H13+ 1 181.1012 -0.44
183.0801 C13H11O+ 1 183.0804 -2.12
184.1123 C13H14N+ 1 184.1121 1.02
185.0963 C13H13O+ 1 185.0961 0.89
186.1284 C13H16N+ 1 186.1277 3.81
188.0706 C11H10NO2+ 1 188.0706 -0.09
190.0866 C11H12NO2+ 1 190.0863 1.85
190.1228 C12H16NO+ 1 190.1226 0.84
191.0851 H17NO10+ 2 191.0847 2.15
193.1008 C15H13+ 2 193.1012 -1.84
195.0796 C14H11O+ 1 195.0804 -4.12
197.0962 C14H13O+ 1 197.0961 0.65
202.0861 C12H12NO2+ 1 202.0863 -0.88
202.1223 C13H16NO+ 1 202.1226 -1.45
203.0861 C16H11+ 1 203.0855 2.63
203.0937 C12H13NO2+ 1 203.0941 -2.07
205.1009 C16H13+ 2 205.1012 -1.12
207.0808 C15H11O+ 1 207.0804 1.66
207.1164 C16H15+ 2 207.1168 -2.28
209.0959 C15H13O+ 2 209.0961 -1.05
216.1379 C14H18NO+ 1 216.1383 -1.72
217.1014 C17H13+ 2 217.1012 0.89
218.1539 C14H20NO+ 1 218.1539 -0.04
219.0807 C16H11O+ 1 219.0804 1.33
221.0963 C16H13O+ 2 221.0961 0.9
223.1116 C16H15O+ 2 223.1117 -0.62
229.0849 C14H13O3+ 1 229.0859 -4.6
233.0962 C17H13O+ 2 233.0961 0.5
235.1121 C17H15O+ 1 235.1117 1.67
236.1647 C14H22NO2+ 1 236.1645 0.75
237.0904 C16H13O2+ 1 237.091 -2.61
239.1066 C16H15O2+ 1 239.1067 -0.35
245.096 C18H13O+ 2 245.0961 -0.22
249.0917 C17H13O2+ 1 249.091 2.97
251.1067 C17H15O2+ 1 251.1067 0.29
259.0969 C15H15O4+ 1 259.0965 1.42
261.0908 C18H13O2+ 1 261.091 -0.75
263.1064 C18H15O2+ 1 263.1067 -1.07
265.122 C18H17O2+ 1 265.1223 -1.05
275.1064 C19H15O2+ 1 275.1067 -0.91
279.1006 C18H15O3+ 1 279.1016 -3.56
280.1326 C18H18NO2+ 1 280.1332 -2.2
283.1325 C18H19O3+ 1 283.1329 -1.43
290.155 C20H20NO+ 1 290.1539 3.61
293.1182 C19H17O3+ 1 293.1172 3.39
295.1328 C19H19O3+ 1 295.1329 -0.34
306.1481 C20H20NO2+ 1 306.1489 -2.41
308.1649 C20H22NO2+ 1 308.1645 1.38
312.1965 C20H26NO2+ 1 312.1958 2.08
318.1487 C21H20NO2+ 1 318.1489 -0.51
322.1805 C21H24NO2+ 1 322.1802 1.14
324.1598 C20H22NO3+ 1 324.1594 1.18
325.1437 C20H21O4+ 1 325.1434 0.87
326.212 C21H28NO2+ 1 326.2115 1.63
336.1602 C21H22NO3+ 1 336.1594 2.24
340.1911 C21H26NO3+ 1 340.1907 1.26
344.2209 C21H30NO3+ 2 344.222 -3.14
350.1752 C22H24NO3+ 1 350.1751 0.28
354.2062 C22H28NO3+ 1 354.2064 -0.54
355.211 C19H31O6+ 1 355.2115 -1.36
368.1857 C22H26NO4+ 1 368.1856 0.06
369.1895 C19H29O7+ 1 369.1908 -3.54
372.217 C22H30NO4+ 1 372.2169 0.27
376.2483 C22H34NO4+ 1 376.2482 0.23
382.2006 C23H28NO4+ 1 382.2013 -1.87
386.2316 C23H32NO4+ 2 386.2326 -2.43
400.2119 C23H30NO5+ 1 400.2118 0.07
404.2431 C23H34NO5+ 1 404.2431 -0.02
418.2223 C23H32NO6+ 1 418.2224 -0.3
462.2276 C28H32NO5+ 1 462.2275 0.27
476.2436 C29H34NO5+ 1 476.2431 0.92
478.2216 C28H32NO6+ 2 478.2224 -1.65
490.2231 C29H32NO6+ 1 490.2224 1.36
494.2532 C29H36NO6+ 2 494.2537 -1.06
495.257 C26H39O9+ 1 495.2589 -3.8
504.2378 C30H34NO6+ 2 504.2381 -0.54
508.2712 C30H38NO6+ 1 508.2694 3.6
510.249 C29H36NO7+ 1 510.2486 0.83
521.9517 C29NO10+ 1 521.9517 0.13
522.0249 C31H8NO8+ 1 522.0244 0.92
522.2485 C30H36NO7+ 2 522.2486 -0.25
523.2514 C27H39O10+ 1 523.2538 -4.48
526.2797 C30H40NO7+ 2 526.2799 -0.43
527.2844 C27H43O10+ 1 527.2851 -1.26
536.2649 C31H38NO7+ 1 536.2643 1.2
537.2702 C28H41O10+ 2 537.2694 1.4
554.2753 C31H40NO8+ 1 554.2748 0.88
555.2803 C28H43O11+ 2 555.28 0.63
586.3016 C32H44NO9+ 1 586.3011 0.97
646.3226 C34H48NO11+ 1 646.3222 0.68
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
71.0491 1609.1 7
75.044 5880.5 28
84.0809 2192.9 10
85.0284 2596.7 12
88.0759 1409 6
91.0541 1514.5 7
102.0914 1522.4 7
105.0335 203066.2 999
108.0809 3637.1 17
109.0648 3130.8 15
110.0963 4945.2 24
111.0805 9931.3 48
112.0756 1856.1 9
113.0836 1347.7 6
117.07 2952.5 14
121.0644 1983.4 9
122.0964 3409.1 16
129.0699 3020.5 14
131.0855 4815.5 23
137.0597 2229.4 10
140.107 4572.1 22
141.0696 2296.9 11
141.091 2245.2 11
142.1226 4014.1 19
147.044 2605.4 12
147.0804 2954.2 14
148.1123 1606.7 7
152.1068 10353.7 50
155.0848 1677.6 8
159.0807 2064.6 10
161.0959 2164.7 10
162.0909 2733.6 13
164.1065 1954.4 9
165.0545 1724.7 8
165.0697 1098.8 5
167.0855 1854.6 9
169.0647 1214.1 5
171.0802 1889.3 9
172.1124 2364.3 11
174.0916 8979.4 44
178.1226 2514.4 12
179.0859 2912.7 14
181.1011 1617.5 7
183.0801 1667.5 8
184.1123 2088 10
185.0963 2091.4 10
186.1284 1858.9 9
188.0706 5008.6 24
190.0866 1295.5 6
190.1228 2987.3 14
191.0851 1352.7 6
193.1008 3482.8 17
195.0796 1815.7 8
197.0962 1592.5 7
202.0861 1158.1 5
202.1223 3189.4 15
203.0861 1188.4 5
203.0937 1923 9
205.1009 5158.9 25
207.0808 1474.8 7
207.1164 2168.9 10
209.0959 2713.9 13
216.1379 2975.6 14
217.1014 3858.9 18
218.1539 11051.3 54
219.0807 1639 8
221.0963 4194.5 20
223.1116 3122.1 15
229.0849 1054.5 5
233.0962 7521.4 37
235.1121 5534 27
236.1647 3075.8 15
237.0904 2715.3 13
239.1066 2045.5 10
245.096 1929.5 9
249.0917 1695.5 8
251.1067 4530.3 22
259.0969 4296 21
261.0908 5006.7 24
263.1064 4038.6 19
265.122 2975 14
275.1064 1323.7 6
279.1006 2034.4 10
280.1326 1117.7 5
283.1325 1812.1 8
290.155 2215.7 10
293.1182 3753.3 18
295.1328 2087.9 10
306.1481 1532.5 7
308.1649 3396.8 16
312.1965 1246.2 6
318.1487 2629 12
322.1805 3308.9 16
324.1598 2215.6 10
325.1437 1975.6 9
326.212 2680 13
336.1602 3388.7 16
340.1911 12119.5 59
344.2209 3679.5 18
350.1752 4021.1 19
354.2062 10563 51
355.211 1392.1 6
368.1857 78197.9 384
369.1895 6875.4 33
372.217 16526.2 81
376.2483 5869.4 28
382.2006 1884.5 9
386.2316 2606.8 12
400.2119 3199.8 15
404.2431 21367.5 105
418.2223 3367.8 16
462.2276 3643.7 17
476.2436 7172 35
478.2216 3451.7 16
490.2231 4431.4 21
494.2532 10723.5 52
495.257 1595.5 7
504.2378 5640.6 27
508.2712 1099.1 5
510.249 2584 12
521.9517 1634.1 8
522.0249 1828.3 8
522.2485 10259.5 50
523.2514 1464.7 7
526.2797 17621.6 86
527.2844 1235.1 6
536.2649 8256.2 40
537.2702 1678.5 8
554.2753 14817.1 72
555.2803 2478.6 12
586.3016 18361.3 90
646.3226 969 4
//
