ACCESSION: MSBNK-NaToxAq-NA003256
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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-0910000000-aba755b2f0abf9fedffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 0.09
72.0808 C4H10N+ 1 72.0808 0.95
75.0441 C3H7O2+ 1 75.0441 0.88
77.0386 C6H5+ 1 77.0386 0.37
79.0542 C6H7+ 1 79.0542 0.02
81.0702 C6H9+ 1 81.0699 4.57
82.0651 C5H8N+ 1 82.0651 0.23
84.0808 C5H10N+ 1 84.0808 0.68
85.0285 C4H5O2+ 1 85.0284 0.79
88.0757 C4H10NO+ 1 88.0757 -0.28
91.0541 C7H7+ 1 91.0542 -1.06
95.0491 C6H7O+ 1 95.0491 -0.42
96.0808 C6H10N+ 1 96.0808 0.7
97.0647 C6H9O+ 1 97.0648 -0.57
102.0917 C5H12NO+ 1 102.0913 3.62
103.0543 C8H7+ 1 103.0542 0.35
105.0335 C7H5O+ 1 105.0335 -0.07
107.0491 C7H7O+ 1 107.0491 -0.84
108.0807 C7H10N+ 1 108.0808 -0.32
109.0646 C7H9O+ 1 109.0648 -1.38
110.0963 C7H12N+ 1 110.0964 -0.99
111.0805 C7H11O+ 1 111.0804 0.18
112.0756 C6H10NO+ 1 112.0757 -0.68
114.091 C6H12NO+ 1 114.0913 -2.98
115.0541 C9H7+ 1 115.0542 -0.74
117.0699 C9H9+ 1 117.0699 0.27
119.0491 C8H7O+ 1 119.0491 -0.02
119.0854 C9H11+ 1 119.0855 -1.12
121.0649 C8H9O+ 1 121.0648 0.95
121.0887 C8H11N+ 1 121.0886 0.52
122.0964 C8H12N+ 1 122.0964 0.03
123.044 C7H7O2+ 1 123.0441 -0.72
124.0756 C7H10NO+ 1 124.0757 -0.45
128.062 C10H8+ 1 128.0621 -0.53
129.0698 C10H9+ 1 129.0699 -0.88
131.049 C9H7O+ 1 131.0491 -1.38
131.0855 C10H11+ 1 131.0855 -0.28
132.0811 C9H10N+ 1 132.0808 2.52
133.0282 C8H5O2+ 1 133.0284 -1.52
133.0646 C9H9O+ 1 133.0648 -1.12
134.0963 C9H12N+ 1 134.0964 -0.59
135.0439 C8H7O2+ 1 135.0441 -1.16
135.0807 C9H11O+ 1 135.0804 1.6
137.0598 C8H9O2+ 1 137.0597 0.75
138.0912 C8H12NO+ 1 138.0913 -1.07
140.1071 C8H14NO+ 1 140.107 1.11
141.07 C11H9+ 1 141.0699 0.89
143.0856 C11H11+ 1 143.0855 0.54
145.0649 C10H9O+ 1 145.0648 0.58
145.0885 C10H11N+ 1 145.0886 -0.41
146.0362 C9H6O2+ 1 146.0362 -0.21
146.06 C9H8NO+ 1 146.06 0.07
146.0965 C10H12N+ 1 146.0964 0.32
147.0442 C9H7O2+ 1 147.0441 0.82
147.0803 C10H11O+ 1 147.0804 -0.9
147.1041 C10H13N+ 1 147.1043 -0.83
148.112 C10H14N+ 1 148.1121 -0.63
149.0598 C9H9O2+ 1 149.0597 0.8
152.107 C9H14NO+ 1 152.107 -0.09
153.0697 C12H9+ 1 153.0699 -1.28
154.0775 C12H10+ 1 154.0777 -1.47
154.1227 C9H16NO+ 1 154.1226 0.4
155.0855 C12H11+ 1 155.0855 -0.39
157.0648 C11H9O+ 1 157.0648 0.25
158.0963 C11H12N+ 1 158.0964 -0.57
159.0806 C11H11O+ 1 159.0804 1.1
159.1045 C11H13N+ 1 159.1043 1.73
160.112 C11H14N+ 1 160.1121 -0.38
161.0234 C9H5O3+ 1 161.0233 0.33
161.0968 C11H13O+ 1 161.0961 4.39
162.0913 C10H12NO+ 1 162.0913 -0.04
164.1073 C10H14NO+ 1 164.107 1.82
165.0697 C13H9+ 1 165.0699 -1.33
166.0781 C13H10+ 1 166.0777 2.35
167.0851 C13H11+ 1 167.0855 -2.6
169.0648 C12H9O+ 1 169.0648 0.19
171.0802 C12H11O+ 1 171.0804 -1.33
171.1046 C12H13N+ 1 171.1043 2.3
172.1121 C12H14N+ 1 172.1121 -0.11
173.06 C11H9O2+ 1 173.0597 1.66
173.1204 C12H15N+ 1 173.1199 3.16
174.0914 C11H12NO+ 1 174.0913 0.57
174.1278 C12H16N+ 1 174.1277 0.69
176.1071 C11H14NO+ 1 176.107 0.83
178.0776 C14H10+ 1 178.0777 -0.79
178.1226 C11H16NO+ 1 178.1226 -0.11
179.0855 C14H11+ 1 179.0855 -0.18
181.0648 C13H9O+ 1 181.0648 -0.12
181.1015 C14H13+ 1 181.1012 1.77
182.0971 C13H12N+ 1 182.0964 3.96
183.0808 C13H11O+ 1 183.0804 1.73
184.1124 C13H14N+ 1 184.1121 1.61
185.0595 C12H9O2+ 1 185.0597 -1.2
185.0961 C13H13O+ 1 185.0961 -0.09
186.0915 C12H12NO+ 1 186.0913 0.91
186.1276 C13H16N+ 1 186.1277 -0.45
187.0746 C12H11O2+ 1 187.0754 -4.11
188.0705 C11H10NO2+ 1 188.0706 -0.74
190.0774 C15H10+ 2 190.0777 -1.65
190.0865 C11H12NO2+ 1 190.0863 1.52
190.1222 C12H16NO+ 1 190.1226 -2.22
191.0854 C15H11+ 2 191.0855 -0.44
192.0936 C15H12+ 1 192.0934 1.32
193.1007 C15H13+ 2 193.1012 -2.72
194.0726 C14H10O+ 1 194.0726 -0.3
195.0801 C14H11O+ 1 195.0804 -1.7
196.1118 C14H14N+ 1 196.1121 -1.57
197.0959 C14H13O+ 1 197.0961 -0.91
198.1282 C14H16N+ 1 198.1277 2.14
202.0779 C16H10+ 2 202.0777 0.79
202.1226 C13H16NO+ 1 202.1226 -0.28
203.0864 C16H11+ 1 203.0855 4.31
203.0935 C12H13NO2+ 1 203.0941 -3.02
204.094 C16H12+ 1 204.0934 3.09
204.1014 C12H14NO2+ 1 204.1019 -2.4
204.1388 C13H18NO+ 1 204.1383 2.34
205.1014 C16H13+ 2 205.1012 0.92
207.0807 C15H11O+ 1 207.0804 1.17
207.1173 C16H15+ 1 207.1168 2.23
209.096 C15H13O+ 2 209.0961 -0.53
210.1274 C15H16N+ 1 210.1277 -1.57
215.085 C2H17NO10+ 2 215.0847 1.5
216.139 C14H18NO+ 1 216.1383 3.22
217.1012 C17H13+ 2 217.1012 -0.02
218.0728 C16H10O+ 2 218.0726 0.78
218.1538 C14H20NO+ 1 218.1539 -0.59
219.0801 C16H11O+ 2 219.0804 -1.52
221.0958 C16H13O+ 2 221.0961 -1.44
222.1271 C16H16N+ 1 222.1277 -2.84
223.0759 C15H11O2+ 1 223.0754 2.23
223.1123 C16H15O+ 1 223.1117 2.33
225.0907 C15H13O2+ 1 225.091 -1.18
226.123 C15H16NO+ 1 226.1226 1.56
232.087 C2H18NO11+ 1 232.0874 -1.76
233.0958 C17H13O+ 2 233.0961 -1.19
234.1271 C17H16N+ 1 234.1277 -2.71
235.0754 C16H11O2+ 1 235.0754 0.09
235.1115 C17H15O+ 2 235.1117 -1.05
236.1433 C17H18N+ 1 236.1434 -0.22
236.1643 C14H22NO2+ 1 236.1645 -0.92
237.0909 C16H13O2+ 1 237.091 -0.48
238.1218 C16H16NO+ 1 238.1226 -3.7
240.1382 C16H18NO+ 1 240.1383 -0.22
245.096 C18H13O+ 2 245.0961 -0.27
249.091 C17H13O2+ 1 249.091 -0.19
250.1227 C17H16NO+ 1 250.1226 0.1
251.1062 C17H15O2+ 1 251.1067 -1.63
252.1373 C17H18NO+ 1 252.1383 -3.76
261.0913 C18H13O2+ 1 261.091 1.2
264.1384 C18H18NO+ 1 264.1383 0.32
266.1535 C18H20NO+ 1 266.1539 -1.73
280.1345 C18H18NO2+ 1 280.1332 4.71
282.1487 C18H20NO2+ 1 282.1489 -0.6
290.1554 C20H20NO+ 1 290.1539 4.91
292.1343 C19H18NO2+ 1 292.1332 3.78
294.1485 C19H20NO2+ 1 294.1489 -1.21
296.1636 C19H22NO2+ 1 296.1645 -2.94
306.1497 C20H20NO2+ 1 306.1489 2.81
308.1656 C20H22NO2+ 1 308.1645 3.6
322.1427 C20H20NO3+ 2 322.1438 -3.34
322.1808 C21H24NO2+ 1 322.1802 2.03
324.1587 C20H22NO3+ 1 324.1594 -2.08
340.1904 C21H26NO3+ 1 340.1907 -0.87
354.2064 C22H28NO3+ 1 354.2064 -0.04
368.185 C22H26NO4+ 1 368.1856 -1.82
522.1288 C31H22O8+ 1 522.1309 -4.09
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
71.0491 2754.5 8
72.0808 1526.9 4
75.0441 5172.7 16
77.0386 9207.8 29
79.0542 3028 9
81.0702 1321.7 4
82.0651 1589.7 5
84.0808 2129.7 6
85.0285 3408.1 11
88.0757 1519.4 4
91.0541 7307.4 23
95.0491 2550.5 8
96.0808 1997 6
97.0647 1349.1 4
102.0917 1513.7 4
103.0543 1867.6 6
105.0335 309487.7 999
107.0491 3253.8 10
108.0807 6567.3 21
109.0646 4142.8 13
110.0963 4246.1 13
111.0805 7437.2 24
112.0756 3520.1 11
114.091 1836.9 5
115.0541 2385.5 7
117.0699 10780.4 34
119.0491 2669.3 8
119.0854 2079.9 6
121.0649 4291.5 13
121.0887 2191.7 7
122.0964 6236.8 20
123.044 2045.5 6
124.0756 1383.2 4
128.062 4093.7 13
129.0698 10117.6 32
131.049 1629.9 5
131.0855 8801.2 28
132.0811 1071 3
133.0282 1822.8 5
133.0646 1746.2 5
134.0963 4673.3 15
135.0439 2177.9 7
135.0807 2469.2 7
137.0598 2842.3 9
138.0912 2281.3 7
140.1071 3064.3 9
141.07 5293.3 17
143.0856 2695.3 8
145.0649 2852.3 9
145.0885 1371.1 4
146.0362 3664.4 11
146.06 1374.6 4
146.0965 4601.9 14
147.0442 5450.2 17
147.0803 2897.1 9
147.1041 2969.9 9
148.112 3593.9 11
149.0598 1793.1 5
152.107 14186.4 45
153.0697 3439 11
154.0775 2077.3 6
154.1227 1201.8 3
155.0855 4928.5 15
157.0648 2742.3 8
158.0963 4449.8 14
159.0806 3089.4 9
159.1045 1715.2 5
160.112 7000.4 22
161.0234 2102.9 6
161.0968 2090.9 6
162.0913 7854.1 25
164.1073 2714.4 8
165.0697 6112.1 19
166.0781 1912.7 6
167.0851 5107.9 16
169.0648 1876.1 6
171.0802 2625.4 8
171.1046 1514.8 4
172.1121 5180.6 16
173.06 1185.6 3
173.1204 1410.1 4
174.0914 8160.9 26
174.1278 1408.4 4
176.1071 1493.1 4
178.0776 3924.1 12
178.1226 6364.2 20
179.0855 8127.7 26
181.0648 2474.4 7
181.1015 3567 11
182.0971 1470 4
183.0808 2277.7 7
184.1124 4567.4 14
185.0595 1107 3
185.0961 1838.7 5
186.0915 1505.8 4
186.1276 6470.5 20
187.0746 1815.2 5
188.0705 7650.1 24
190.0774 4541.9 14
190.0865 3095.4 9
190.1222 5299.8 17
191.0854 6073.2 19
192.0936 2768.5 8
193.1007 4359.1 14
194.0726 1950 6
195.0801 3299.1 10
196.1118 2296.7 7
197.0959 1777.2 5
198.1282 2239.3 7
202.0779 4370.8 14
202.1226 10991.3 35
203.0864 4179.7 13
203.0935 3760.9 12
204.094 2095.4 6
204.1014 815 2
204.1388 1267.9 4
205.1014 5497.5 17
207.0807 2673 8
207.1173 1464.9 4
209.096 3572.1 11
210.1274 1474.8 4
215.085 2989.9 9
216.139 2681.5 8
217.1012 3722 12
218.0728 2962.3 9
218.1538 8762.2 28
219.0801 3917.8 12
221.0958 3979.9 12
222.1271 1698.9 5
223.0759 1700.3 5
223.1123 2703.9 8
225.0907 1251.3 4
226.123 1630.7 5
232.087 2154.7 6
233.0958 3296.6 10
234.1271 1706.2 5
235.0754 1935.3 6
235.1115 2401.4 7
236.1433 1151.2 3
236.1643 2949.3 9
237.0909 2491 8
238.1218 1774.6 5
240.1382 1344.2 4
245.096 2038.7 6
249.091 1404.8 4
250.1227 1569.8 5
251.1062 2575.7 8
252.1373 1890.9 6
261.0913 3588.2 11
264.1384 2071.5 6
266.1535 1407.9 4
280.1345 2022.8 6
282.1487 1186.8 3
290.1554 1478.8 4
292.1343 1280.2 4
294.1485 2544 8
296.1636 1909.8 6
306.1497 1972.4 6
308.1656 1928.5 6
322.1427 1562.7 5
322.1808 1708.6 5
324.1587 1882.7 6
340.1904 3382.1 10
354.2064 3319.6 10
368.185 2979.6 9
522.1288 1343.9 4
//
