ACCESSION: MSBNK-NaToxAq-NA002878
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 55%; 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 55% (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-0922000000-2febf9eaa991b28d0cc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0441 C3H7O2+ 1 75.0441 0.27
79.0542 C6H7+ 1 79.0542 0.22
84.0806 C5H10N+ 1 84.0808 -2.16
85.0284 C4H5O2+ 1 85.0284 0.44
88.0756 C4H10NO+ 1 88.0757 -0.74
91.0545 C7H7+ 1 91.0542 2.58
102.0915 C5H12NO+ 1 102.0913 1.32
105.0335 C7H5O+ 1 105.0335 0.08
108.0807 C7H10N+ 1 108.0808 -0.52
109.0648 C7H9O+ 1 109.0648 0.38
110.0967 C7H12N+ 1 110.0964 2.19
111.0804 C7H11O+ 1 111.0804 -0.25
112.0757 C6H10NO+ 1 112.0757 -0.14
113.0836 C6H11NO+ 1 113.0835 0.87
117.07 C9H9+ 1 117.0699 0.82
121.0648 C8H9O+ 1 121.0648 0.13
122.0964 C8H12N+ 1 122.0964 -0.48
129.0698 C10H9+ 1 129.0699 -0.6
131.0855 C10H11+ 1 131.0855 -0.12
137.0597 C8H9O2+ 1 137.0597 -0.32
140.107 C8H14NO+ 1 140.107 0.39
141.0699 C11H9+ 1 141.0699 0.4
141.0912 C8H13O2+ 1 141.091 1.72
142.1225 C8H16NO+ 1 142.1226 -0.7
145.0652 C10H9O+ 1 145.0648 2.51
147.0443 C9H7O2+ 1 147.0441 1.37
147.0805 C10H11O+ 1 147.0804 0.17
148.1118 C10H14N+ 1 148.1121 -1.63
152.107 C9H14NO+ 1 152.107 -0.16
155.0858 C12H11+ 1 155.0855 1.61
157.0653 C11H9O+ 1 157.0648 3.08
159.08 C11H11O+ 1 159.0804 -2.73
161.0963 C11H13O+ 1 161.0961 1
162.0915 C10H12NO+ 1 162.0913 1
164.1073 C10H14NO+ 1 164.107 2.1
165.0547 C9H9O3+ 1 165.0546 0.33
165.0698 C13H9+ 1 165.0699 -0.77
167.0858 C13H11+ 1 167.0855 1.71
169.0647 C12H9O+ 1 169.0648 -0.32
171.0802 C12H11O+ 1 171.0804 -1.55
172.1121 C12H14N+ 1 172.1121 0.38
174.0915 C11H12NO+ 1 174.0913 0.71
178.1227 C11H16NO+ 1 178.1226 0.29
179.0856 C14H11+ 1 179.0855 0.39
181.1012 C14H13+ 1 181.1012 -0.02
183.0804 C13H11O+ 1 183.0804 -0.2
185.0962 C13H13O+ 1 185.0961 0.81
186.1277 C13H16N+ 1 186.1277 0.13
188.0705 C11H10NO2+ 1 188.0706 -0.5
190.0861 C11H12NO2+ 1 190.0863 -0.56
190.1227 C12H16NO+ 1 190.1226 0.44
191.085 H17NO10+ 2 191.0847 1.84
193.1014 C15H13+ 1 193.1012 0.92
195.0807 C14H11O+ 1 195.0804 1.44
197.0958 C14H13O+ 1 197.0961 -1.44
202.0858 C12H12NO2+ 1 202.0863 -2.31
202.1228 C13H16NO+ 1 202.1226 0.82
203.0857 C16H11+ 2 203.0855 0.9
203.0941 C12H13NO2+ 1 203.0941 0.33
205.1014 C16H13+ 1 205.1012 1.19
207.0806 C15H11O+ 2 207.0804 0.56
207.116 C16H15+ 2 207.1168 -3.83
209.0959 C15H13O+ 2 209.0961 -0.98
213.0914 C14H13O2+ 1 213.091 1.79
216.1381 C14H18NO+ 1 216.1383 -0.88
217.1014 C17H13+ 2 217.1012 0.96
218.1539 C14H20NO+ 1 218.1539 0.03
219.0808 C16H11O+ 1 219.0804 1.75
221.0962 C16H13O+ 2 221.0961 0.49
223.1118 C16H15O+ 2 223.1117 0.07
225.0906 C15H13O2+ 1 225.091 -1.6
233.0959 C17H13O+ 2 233.0961 -0.74
235.1115 C17H15O+ 2 235.1117 -0.86
236.1647 C14H22NO2+ 1 236.1645 0.75
237.0909 C16H13O2+ 1 237.091 -0.55
239.1062 C16H15O2+ 1 239.1067 -2.01
245.097 C18H13O+ 1 245.0961 3.76
249.0899 C17H13O2+ 1 249.091 -4.63
251.1064 C17H15O2+ 1 251.1067 -0.93
259.0972 C15H15O4+ 1 259.0965 2.71
261.0911 C18H13O2+ 1 261.091 0.42
263.1066 C18H15O2+ 1 263.1067 -0.26
265.1222 C18H17O2+ 1 265.1223 -0.58
279.102 C18H15O3+ 1 279.1016 1.57
280.1333 C18H18NO2+ 1 280.1332 0.2
290.1545 C20H20NO+ 1 290.1539 1.82
293.1178 C19H17O3+ 1 293.1172 1.93
294.1493 C19H20NO2+ 1 294.1489 1.55
306.1497 C20H20NO2+ 1 306.1489 2.87
308.1645 C20H22NO2+ 1 308.1645 0.1
312.1973 C20H26NO2+ 1 312.1958 4.72
318.1501 C21H20NO2+ 1 318.1489 3.81
322.1805 C21H24NO2+ 1 322.1802 1.05
324.1582 C20H22NO3+ 2 324.1594 -3.81
326.2119 C21H28NO2+ 1 326.2115 1.35
336.1596 C21H22NO3+ 1 336.1594 0.42
340.1908 C21H26NO3+ 1 340.1907 0.1
344.2219 C21H30NO3+ 1 344.222 -0.22
350.175 C22H24NO3+ 1 350.1751 -0.24
354.2065 C22H28NO3+ 1 354.2064 0.49
368.1859 C22H26NO4+ 1 368.1856 0.72
369.1906 C19H29O7+ 1 369.1908 -0.56
372.2173 C22H30NO4+ 1 372.2169 0.92
376.248 C22H34NO4+ 1 376.2482 -0.66
382.2012 C23H28NO4+ 1 382.2013 -0.27
386.2325 C23H32NO4+ 1 386.2326 -0.14
404.2432 C23H34NO5+ 1 404.2431 0.2
418.222 C23H32NO6+ 1 418.2224 -1.1
462.2295 C28H32NO5+ 1 462.2275 4.43
476.2426 C29H34NO5+ 2 476.2431 -1.07
478.2212 C28H32NO6+ 2 478.2224 -2.61
490.221 C29H32NO6+ 2 490.2224 -2.94
494.2534 C29H36NO6+ 2 494.2537 -0.69
521.9495 C29NO10+ 1 521.9517 -4.08
522.0471 C28H12NO10+ 1 522.0456 2.89
522.247 C30H36NO7+ 2 522.2486 -3.06
526.2804 C30H40NO7+ 1 526.2799 0.96
536.2644 C31H38NO7+ 1 536.2643 0.29
554.2749 C31H40NO8+ 2 554.2748 0.1
586.3 C32H44NO9+ 1 586.3011 -1.74
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
75.0441 6421.2 30
79.0542 1498.9 7
84.0806 1005 4
85.0284 2788.9 13
88.0756 1588.2 7
91.0545 2430 11
102.0915 1579.7 7
105.0335 207284.3 999
108.0807 3604.3 17
109.0648 3465.8 16
110.0967 5337.3 25
111.0804 10556.7 50
112.0757 1351.6 6
113.0836 1247 6
117.07 4338.1 20
121.0648 2782.2 13
122.0964 4365.4 21
129.0698 5067.7 24
131.0855 4878.3 23
137.0597 1687.4 8
140.107 2991.9 14
141.0699 1672.1 8
141.0912 1349.8 6
142.1225 2650.2 12
145.0652 1209 5
147.0443 3139.4 15
147.0805 2327.6 11
148.1118 1671.3 8
152.107 10165.2 48
155.0858 2456.2 11
157.0653 1575.1 7
159.08 1871.8 9
161.0963 3260.9 15
162.0915 5016.3 24
164.1073 1423.1 6
165.0547 1444.6 6
165.0698 1139.5 5
167.0858 1980.5 9
169.0647 1747.1 8
171.0802 2206.5 10
172.1121 2402.6 11
174.0915 9910.1 47
178.1227 3116.7 15
179.0856 3098.6 14
181.1012 2452.4 11
183.0804 1869.7 9
185.0962 3140.6 15
186.1277 3230.3 15
188.0705 6184.7 29
190.0861 2690.9 12
190.1227 3970.7 19
191.085 2024.4 9
193.1014 2822.6 13
195.0807 2801.7 13
197.0958 1915.8 9
202.0858 1389.5 6
202.1228 5343.9 25
203.0857 2229.5 10
203.0941 3379.9 16
205.1014 6553.3 31
207.0806 2324.9 11
207.116 1858.1 8
209.0959 3688.8 17
213.0914 1546.8 7
216.1381 2665.4 12
217.1014 2024.5 9
218.1539 12248.6 59
219.0808 1438.6 6
221.0962 2728.4 13
223.1118 2958.9 14
225.0906 1648.7 7
233.0959 7238.6 34
235.1115 4746 22
236.1647 2349.4 11
237.0909 2463.2 11
239.1062 1281.4 6
245.097 2037.6 9
249.0899 2218.2 10
251.1064 5022.5 24
259.0972 1558.1 7
261.0911 4088.1 19
263.1066 3191 15
265.1222 3498.8 16
279.102 1720.9 8
280.1333 1791.8 8
290.1545 2813.7 13
293.1178 2738.5 13
294.1493 1594 7
306.1497 3010.8 14
308.1645 5482.1 26
312.1973 1061.5 5
318.1501 1862.3 8
322.1805 2698.2 13
324.1582 2304.7 11
326.2119 2551 12
336.1596 1731.7 8
340.1908 13907.9 67
344.2219 3944.4 19
350.175 2865.9 13
354.2065 8914.3 42
368.1859 38744.6 186
369.1906 2103 10
372.2173 13305 64
376.248 2754.7 13
382.2012 1577.6 7
386.2325 3441.6 16
404.2432 12025.7 57
418.222 2160.3 10
462.2295 2104.1 10
476.2426 4672.2 22
478.2212 3526.4 16
490.221 1514.7 7
494.2534 4357.6 21
521.9495 1345.8 6
522.0471 1371.3 6
522.247 3608.2 17
526.2804 6777.1 32
536.2644 3383 16
554.2749 4099.9 19
586.3 4362.3 21
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