ACCESSION: MSBNK-NaToxAq-NA003254
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
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 60% (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$CHROMATOGRAPHY: RETENTION_TIME 9.736 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9859
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-0921000000-14b397417e8d644c2697
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 -0.66
72.0808 C4H10N+ 1 72.0808 -0.1
75.0441 C3H7O2+ 1 75.0441 0.37
77.0386 C6H5+ 1 77.0386 0.37
79.0542 C6H7+ 1 79.0542 0.21
81.0699 C6H9+ 1 81.0699 0.52
82.0651 C5H8N+ 1 82.0651 0.14
84.081 C5H10N+ 1 84.0808 2.67
85.0284 C4H5O2+ 1 85.0284 -0.55
87.0441 C4H7O2+ 1 87.0441 -0.02
88.0757 C4H10NO+ 1 88.0757 0.59
91.0542 C7H7+ 1 91.0542 -0.22
93.0701 C7H9+ 1 93.0699 2.3
95.0492 C6H7O+ 1 95.0491 0.54
96.0809 C6H10N+ 1 96.0808 1.02
97.0649 C6H9O+ 1 97.0648 0.69
102.0915 C5H12NO+ 1 102.0913 1.45
105.0335 C7H5O+ 1 105.0335 0
107.0491 C7H7O+ 1 107.0491 -0.06
108.0808 C7H10N+ 1 108.0808 -0.11
109.0649 C7H9O+ 1 109.0648 0.86
110.0964 C7H12N+ 1 110.0964 -0.37
111.0804 C7H11O+ 1 111.0804 -0.1
112.0756 C6H10NO+ 1 112.0757 -0.61
113.0833 C6H11NO+ 1 113.0835 -1.6
114.0914 C6H12NO+ 1 114.0913 0.29
115.0541 C9H7+ 1 115.0542 -1.4
117.0699 C9H9+ 1 117.0699 0.21
118.0781 C9H10+ 1 118.0777 3.52
119.0493 C8H7O+ 1 119.0491 1.01
119.0855 C9H11+ 1 119.0855 0.04
121.0648 C8H9O+ 1 121.0648 -0.12
121.0888 C8H11N+ 1 121.0886 1.65
122.0964 C8H12N+ 1 122.0964 0.15
123.0444 C7H7O2+ 1 123.0441 2.69
128.0626 C10H8+ 1 128.0621 4.48
129.0699 C10H9+ 1 129.0699 -0.17
131.0487 C9H7O+ 1 131.0491 -3.01
131.0855 C10H11+ 1 131.0855 -0.39
132.0809 C9H10N+ 1 132.0808 0.67
133.0284 C8H5O2+ 1 133.0284 -0.03
133.0646 C9H9O+ 1 133.0648 -1.35
134.0967 C9H12N+ 1 134.0964 1.68
135.0441 C8H7O2+ 1 135.0441 0.43
135.0805 C9H11O+ 1 135.0804 0.25
137.0599 C8H9O2+ 1 137.0597 1.09
138.0911 C8H12NO+ 1 138.0913 -1.73
140.1071 C8H14NO+ 1 140.107 0.46
141.07 C11H9+ 1 141.0699 0.68
143.0855 C11H11+ 1 143.0855 0.01
145.0647 C10H9O+ 1 145.0648 -0.58
146.0362 C9H6O2+ 1 146.0362 -0.52
146.0962 C10H12N+ 1 146.0964 -1.87
147.044 C9H7O2+ 1 147.0441 -0.11
147.0805 C10H11O+ 1 147.0804 0.66
147.1047 C10H13N+ 1 147.1043 3.11
148.112 C10H14N+ 1 148.1121 -0.53
149.0601 C9H9O2+ 1 149.0597 2.84
152.1069 C9H14NO+ 1 152.107 -0.29
153.07 C12H9+ 1 153.0699 0.62
154.1226 C9H16NO+ 1 154.1226 -0.39
155.0856 C12H11+ 1 155.0855 0.5
157.0648 C11H9O+ 1 157.0648 0.15
158.0965 C11H12N+ 1 158.0964 0.4
159.0806 C11H11O+ 1 159.0804 1.19
160.0757 C10H10NO+ 1 160.0757 0.15
160.1121 C11H14N+ 1 160.1121 0
161.0233 C9H5O3+ 1 161.0233 -0.43
161.0599 C10H9O2+ 1 161.0597 1.23
161.0963 C11H13O+ 1 161.0961 1.17
162.0915 C10H12NO+ 1 162.0913 0.71
164.1073 C10H14NO+ 1 164.107 2.09
165.0701 C13H9+ 1 165.0699 1.44
167.0855 C13H11+ 1 167.0855 -0.22
169.0646 C12H9O+ 1 169.0648 -1.25
171.0805 C12H11O+ 1 171.0804 0.19
172.1122 C12H14N+ 1 172.1121 0.51
173.0597 C11H9O2+ 1 173.0597 -0.19
173.0959 C12H13O+ 1 173.0961 -1.3
173.1195 C12H15N+ 1 173.1199 -2.3
174.0914 C11H12NO+ 1 174.0913 0.48
174.1277 C12H16N+ 1 174.1277 -0.19
176.1071 C11H14NO+ 1 176.107 0.48
177.0549 C10H9O3+ 1 177.0546 1.77
178.0777 C14H10+ 1 178.0777 -0.27
178.1226 C11H16NO+ 1 178.1226 -0.2
179.0856 C14H11+ 1 179.0855 0.42
181.0651 C13H9O+ 1 181.0648 1.9
181.101 C14H13+ 1 181.1012 -1.01
182.0731 C13H10O+ 1 182.0726 2.65
183.0808 C13H11O+ 1 183.0804 1.73
184.112 C13H14N+ 1 184.1121 -0.22
185.06 C12H9O2+ 1 185.0597 1.77
185.0962 C13H13O+ 1 185.0961 0.32
186.0905 C12H12NO+ 1 186.0913 -4.66
186.1279 C13H16N+ 1 186.1277 1.19
187.0751 C12H11O2+ 1 187.0754 -1.26
188.0706 C11H10NO2+ 1 188.0706 0.15
188.1076 C12H14NO+ 1 188.107 3.18
189.0789 C11H11NO2+ 1 189.0784 2.65
190.0776 C15H10+ 2 190.0777 -0.76
190.0865 C11H12NO2+ 1 190.0863 1.12
190.1227 C12H16NO+ 1 190.1226 0.11
191.0856 C15H11+ 2 191.0855 0.36
192.0933 C15H12+ 2 192.0934 -0.03
193.1013 C15H13+ 1 193.1012 0.76
194.0726 C14H10O+ 1 194.0726 0.02
195.0807 C14H11O+ 1 195.0804 1.19
196.1126 C14H14N+ 1 196.1121 2.87
197.0961 C14H13O+ 1 197.0961 0.09
198.1282 C14H16N+ 1 198.1277 2.61
200.1068 C13H14NO+ 1 200.107 -0.89
202.0784 C16H10+ 1 202.0777 3.35
202.1226 C13H16NO+ 1 202.1226 0.02
203.0863 C16H11+ 1 203.0855 3.79
203.0933 C12H13NO2+ 1 203.0941 -3.92
204.094 C16H12+ 1 204.0934 3.02
204.102 C12H14NO2+ 1 204.1019 0.51
204.1381 C13H18NO+ 1 204.1383 -0.95
205.101 C16H13+ 2 205.1012 -0.87
207.0807 C15H11O+ 1 207.0804 1.46
207.1177 C16H15+ 1 207.1168 4
208.0892 C15H12O+ 1 208.0883 4.68
209.096 C15H13O+ 2 209.0961 -0.24
210.1277 C15H16N+ 1 210.1277 -0.19
215.085 C2H17NO10+ 2 215.0847 1.43
216.1383 C14H18NO+ 1 216.1383 -0.03
217.1014 C17H13+ 2 217.1012 0.89
218.0727 C16H10O+ 2 218.0726 0.36
218.1539 C14H20NO+ 1 218.1539 -0.03
219.0808 C16H11O+ 1 219.0804 1.54
219.1172 C17H15+ 1 219.1168 1.85
221.0964 C16H13O+ 1 221.0961 1.25
222.1288 C16H16N+ 1 222.1277 4.99
223.0756 C15H11O2+ 1 223.0754 1.14
223.112 C16H15O+ 2 223.1117 1.17
225.0907 C15H13O2+ 1 225.091 -1.52
226.1232 C15H16NO+ 1 226.1226 2.44
232.0886 C2H18NO11+ 2 232.0874 4.94
233.0962 C17H13O+ 2 233.0961 0.58
234.1273 C17H16N+ 1 234.1277 -1.86
234.148 C14H20NO2+ 1 234.1489 -3.47
235.0752 C16H11O2+ 1 235.0754 -0.75
235.1119 C17H15O+ 2 235.1117 0.71
236.1436 C17H18N+ 1 236.1434 1.13
236.1646 C14H22NO2+ 1 236.1645 0.44
237.0911 C16H13O2+ 1 237.091 0.23
238.1228 C16H16NO+ 1 238.1226 0.79
240.1377 C16H18NO+ 1 240.1383 -2.51
245.0959 C18H13O+ 2 245.0961 -0.95
247.112 C18H15O+ 2 247.1117 0.87
249.091 C17H13O2+ 1 249.091 0.17
250.1236 C17H16NO+ 1 250.1226 3.7
251.1068 C17H15O2+ 1 251.1067 0.56
252.1385 C17H18NO+ 1 252.1383 0.9
261.0913 C18H13O2+ 1 261.091 1.32
263.107 C18H15O2+ 1 263.1067 1.44
264.1386 C18H18NO+ 1 264.1383 1.01
265.1223 C18H17O2+ 1 265.1223 0.06
266.1538 C18H20NO+ 1 266.1539 -0.35
276.1382 C19H18NO+ 1 276.1383 -0.26
278.1539 C19H20NO+ 1 278.1539 -0.13
279.1011 C18H15O3+ 1 279.1016 -1.77
280.1335 C18H18NO2+ 1 280.1332 1.23
280.1686 C19H22NO+ 1 280.1696 -3.38
282.1487 C18H20NO2+ 1 282.1489 -0.39
290.1539 C20H20NO+ 1 290.1539 -0.03
292.1324 C19H18NO2+ 1 292.1332 -2.91
294.1491 C19H20NO2+ 1 294.1489 0.76
296.1651 C19H22NO2+ 1 296.1645 1.9
306.1496 C20H20NO2+ 1 306.1489 2.41
308.1642 C20H22NO2+ 1 308.1645 -0.95
310.1806 C20H24NO2+ 1 310.1802 1.43
312.1965 C20H26NO2+ 1 312.1958 2.31
322.1448 C20H20NO3+ 1 322.1438 3.29
322.18 C21H24NO2+ 1 322.1802 -0.53
324.1596 C20H22NO3+ 1 324.1594 0.55
340.1908 C21H26NO3+ 1 340.1907 0.12
344.2223 C21H30NO3+ 1 344.222 0.86
354.2062 C22H28NO3+ 1 354.2064 -0.39
368.1856 C22H26NO4+ 1 368.1856 -0.16
369.1891 C19H29O7+ 1 369.1908 -4.51
372.217 C22H30NO4+ 1 372.2169 0.2
386.2332 C23H32NO4+ 1 386.2326 1.71
522.1495 C28H26O10+ 1 522.152 -4.93
PK$NUM_PEAK: 185
PK$PEAK: m/z int. rel.int.
71.0491 3810.5 9
72.0808 2717.3 6
75.0441 9233.6 22
77.0386 7406.9 18
79.0542 2794.4 6
81.0699 2441.3 5
82.0651 2015.8 4
84.081 3011.8 7
85.0284 5609.8 13
87.0441 1058.9 2
88.0757 1469.3 3
91.0542 6787 16
93.0701 1413.1 3
95.0492 1676.9 4
96.0809 1928.3 4
97.0649 2364.3 5
102.0915 4484.1 10
105.0335 409388.8 999
107.0491 2473.1 6
108.0808 7997.9 19
109.0649 7278.6 17
110.0964 6422.8 15
111.0804 15899.9 38
112.0756 3711.1 9
113.0833 3183.4 7
114.0914 2076.2 5
115.0541 1178.3 2
117.0699 10673.4 26
118.0781 1784.4 4
119.0493 1482.4 3
119.0855 2037.8 4
121.0648 5379.8 13
121.0888 1832.6 4
122.0964 8673.6 21
123.0444 1756 4
128.0626 1363.6 3
129.0699 9824.6 23
131.0487 1833.2 4
131.0855 10675.1 26
132.0809 1441 3
133.0284 2321.7 5
133.0646 1425 3
134.0967 5261.6 12
135.0441 2194.1 5
135.0805 3698.1 9
137.0599 4874.2 11
138.0911 2688.1 6
140.1071 6061 14
141.07 4450.3 10
143.0855 4464 10
145.0647 3086.4 7
146.0362 2717.4 6
146.0962 3867.4 9
147.044 5936.2 14
147.0805 5194.4 12
147.1047 2205.2 5
148.112 3442.1 8
149.0601 2344.6 5
152.1069 17555.7 42
153.07 3652.8 8
154.1226 2005.8 4
155.0856 6345.3 15
157.0648 3087.3 7
158.0965 3743 9
159.0806 5151.1 12
160.0757 1419.9 3
160.1121 6007.1 14
161.0233 2623.4 6
161.0599 1303.9 3
161.0963 4683.4 11
162.0915 11512.3 28
164.1073 3985.5 9
165.0701 3132.9 7
167.0855 5182.8 12
169.0646 2062 5
171.0805 4844.2 11
172.1122 6016 14
173.0597 1385.8 3
173.0959 1727.6 4
173.1195 1278.2 3
174.0914 16566.4 40
174.1277 3316.8 8
176.1071 2955.9 7
177.0549 1924.3 4
178.0777 2272.5 5
178.1226 7784.8 18
179.0856 7276.7 17
181.0651 2317 5
181.101 5025.1 12
182.0731 1073.3 2
183.0808 3920.2 9
184.112 4595.4 11
185.06 1332.7 3
185.0962 3594.7 8
186.0905 1148.5 2
186.1279 6901.8 16
187.0751 2607 6
188.0706 10730.6 26
188.1076 2874.6 7
189.0789 2123.5 5
190.0776 2982.3 7
190.0865 4989.6 12
190.1227 7114.1 17
191.0856 5371 13
192.0933 1857.8 4
193.1013 5741.9 14
194.0726 1262.2 3
195.0807 4220.2 10
196.1126 1682.6 4
197.0961 3638.9 8
198.1282 1942.1 4
200.1068 1052 2
202.0784 2849.1 6
202.1226 12485.4 30
203.0863 4664.1 11
203.0933 4757.7 11
204.094 1654.6 4
204.102 2330.3 5
204.1381 3138.6 7
205.101 9199.9 22
207.0807 5670.3 13
207.1177 3961.4 9
208.0892 1651.9 4
209.096 6359.2 15
210.1277 1480.7 3
215.085 2990.4 7
216.1383 5871.5 14
217.1014 5143.9 12
218.0727 2496.9 6
218.1539 20431.4 49
219.0808 4116.4 10
219.1172 2280.1 5
221.0964 5060.7 12
222.1288 1239.4 3
223.0756 1948.6 4
223.112 4849.2 11
225.0907 2746.7 6
226.1232 1541.8 3
232.0886 2268.1 5
233.0962 8131.1 19
234.1273 1306.9 3
234.148 1142.7 2
235.0752 2708.4 6
235.1119 5861.1 14
236.1436 2080.9 5
236.1646 4623 11
237.0911 4090.1 9
238.1228 1897.6 4
240.1377 1234.5 3
245.0959 2810.2 6
247.112 1875.7 4
249.091 3354.7 8
250.1236 1985.5 4
251.1068 6389 15
252.1385 2771.1 6
261.0913 7604.4 18
263.107 5111.2 12
264.1386 2932 7
265.1223 2797.9 6
266.1538 1604.1 3
276.1382 1824.8 4
278.1539 3412.6 8
279.1011 3111.3 7
280.1335 2070.1 5
280.1686 1355 3
282.1487 1384.5 3
290.1539 3774.4 9
292.1324 1725.8 4
294.1491 2268.1 5
296.1651 4532 11
306.1496 3505.7 8
308.1642 6741.5 16
310.1806 1362.6 3
312.1965 1576.4 3
322.1448 2100.4 5
322.18 4236.1 10
324.1596 4740.9 11
340.1908 17545.8 42
344.2223 3221.8 7
354.2062 11551.7 28
368.1856 34527.9 84
369.1891 7273.6 17
372.217 15205.8 37
386.2332 3968.8 9
522.1495 1778.3 4
//
