ACCESSION: MSBNK-NaToxAq-NA003255
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 65%; 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 65% (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-0920000000-b764c74c9f08945c4f1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.56
71.0492 C4H7O+ 1 71.0491 0.3
72.0809 C4H10N+ 1 72.0808 1.17
75.0441 C3H7O2+ 1 75.0441 0.06
77.0386 C6H5+ 1 77.0386 0.67
79.0543 C6H7+ 1 79.0542 0.6
81.0701 C6H9+ 1 81.0699 2.78
84.0808 C5H10N+ 1 84.0808 -0.14
85.0284 C4H5O2+ 1 85.0284 0.07
87.0439 C4H7O2+ 1 87.0441 -1.59
88.0757 C4H10NO+ 1 88.0757 -0.02
91.0542 C7H7+ 1 91.0542 -0.13
95.0491 C6H7O+ 1 95.0491 -0.42
96.0811 C6H10N+ 1 96.0808 3.09
97.0651 C6H9O+ 1 97.0648 2.73
102.0915 C5H12NO+ 1 102.0913 1.75
105.0335 C7H5O+ 1 105.0335 0
107.049 C7H7O+ 1 107.0491 -1.49
108.0808 C7H10N+ 1 108.0808 0.18
109.0649 C7H9O+ 1 109.0648 1.14
110.0963 C7H12N+ 1 110.0964 -0.92
111.0804 C7H11O+ 1 111.0804 -0.17
112.0756 C6H10NO+ 1 112.0757 -0.88
113.0831 C6H11NO+ 1 113.0835 -3.83
115.0545 C9H7+ 1 115.0542 2.18
117.0698 C9H9+ 1 117.0699 -0.38
118.0777 C9H10+ 1 118.0777 -0.36
119.049 C8H7O+ 1 119.0491 -1.11
119.0856 C9H11+ 1 119.0855 0.74
121.0647 C8H9O+ 1 121.0648 -0.57
121.0888 C8H11N+ 1 121.0886 1.84
122.0965 C8H12N+ 1 122.0964 0.78
123.0444 C7H7O2+ 1 123.0441 2.69
124.0756 C7H10NO+ 1 124.0757 -0.39
128.0624 C10H8+ 1 128.0621 2.45
129.0699 C10H9+ 1 129.0699 -0.05
131.0493 C9H7O+ 1 131.0491 1.42
131.0855 C10H11+ 1 131.0855 -0.16
132.0814 C9H10N+ 1 132.0808 4.95
133.0287 C8H5O2+ 1 133.0284 2.5
133.0649 C9H9O+ 1 133.0648 1.05
134.0964 C9H12N+ 1 134.0964 -0.02
135.0441 C8H7O2+ 1 135.0441 -0.03
135.0807 C9H11O+ 1 135.0804 1.72
137.0598 C8H9O2+ 1 137.0597 0.97
138.0914 C8H12NO+ 1 138.0913 0.26
140.107 C8H14NO+ 1 140.107 0.13
141.0702 C11H9+ 1 141.0699 2.08
143.0857 C11H11+ 1 143.0855 0.86
145.0647 C10H9O+ 1 145.0648 -0.89
146.0363 C9H6O2+ 1 146.0362 0.73
146.06 C9H8NO+ 1 146.06 -0.35
146.0962 C10H12N+ 1 146.0964 -1.77
147.0439 C9H7O2+ 1 147.0441 -1.25
147.0806 C10H11O+ 1 147.0804 0.97
147.1041 C10H13N+ 1 147.1043 -1.35
148.1122 C10H14N+ 1 148.1121 0.5
149.0598 C9H9O2+ 1 149.0597 0.39
152.107 C9H14NO+ 1 152.107 -0.19
153.0699 C12H9+ 1 153.0699 0.42
155.0855 C12H11+ 1 155.0855 0.11
157.0649 C11H9O+ 1 157.0648 0.44
158.0731 C11H10O+ 1 158.0726 2.85
158.0963 C11H12N+ 1 158.0964 -0.96
159.0804 C11H11O+ 1 159.0804 0.04
159.1035 C11H13N+ 1 159.1043 -4.41
160.0762 C10H10NO+ 1 160.0757 3.3
160.112 C11H14N+ 1 160.1121 -0.38
161.0232 C9H5O3+ 1 161.0233 -0.71
161.0597 C10H9O2+ 1 161.0597 -0.2
161.0962 C11H13O+ 1 161.0961 0.6
162.0914 C10H12NO+ 1 162.0913 0.15
164.1071 C10H14NO+ 1 164.107 0.51
165.0696 C13H9+ 1 165.0699 -1.7
166.0779 C13H10+ 1 166.0777 0.97
167.0854 C13H11+ 1 167.0855 -0.95
169.0652 C12H9O+ 1 169.0648 2.63
171.0804 C12H11O+ 1 171.0804 -0.34
171.1045 C12H13N+ 1 171.1043 1.32
172.1121 C12H14N+ 1 172.1121 0.25
173.0597 C11H9O2+ 1 173.0597 -0.28
173.0961 C12H13O+ 1 173.0961 0.2
174.0914 C11H12NO+ 1 174.0913 0.13
174.1281 C12H16N+ 1 174.1277 2.09
176.1068 C11H14NO+ 1 176.107 -0.9
177.0544 C10H9O3+ 1 177.0546 -1.33
178.0778 C14H10+ 1 178.0777 0.33
178.1226 C11H16NO+ 1 178.1226 -0.2
179.0854 C14H11+ 1 179.0855 -0.44
181.065 C13H9O+ 1 181.0648 0.89
181.101 C14H13+ 1 181.1012 -0.84
182.073 C13H10O+ 1 182.0726 1.98
183.0807 C13H11O+ 1 183.0804 1.14
184.1119 C13H14N+ 1 184.1121 -0.96
185.0598 C12H9O2+ 1 185.0597 0.78
185.0963 C13H13O+ 1 185.0961 1.14
186.0917 C12H12NO+ 1 186.0913 1.9
186.128 C13H16N+ 1 186.1277 1.28
187.0759 C12H11O2+ 1 187.0754 3.15
188.0706 C11H10NO2+ 1 188.0706 0.23
188.1076 C12H14NO+ 1 188.107 3.18
189.0789 C11H11NO2+ 1 189.0784 2.25
190.0776 C15H10+ 2 190.0777 -0.52
190.0866 C11H12NO2+ 1 190.0863 1.76
190.1229 C12H16NO+ 1 190.1226 1.39
191.0857 C15H11+ 1 191.0855 0.84
192.0934 C15H12+ 2 192.0934 0.28
193.1013 C15H13+ 2 193.1012 0.6
194.073 C14H10O+ 1 194.0726 2.22
195.0805 C14H11O+ 1 195.0804 0.49
196.1125 C14H14N+ 1 196.1121 2.32
197.0962 C14H13O+ 1 197.0961 0.71
198.128 C14H16N+ 1 198.1277 1.22
200.1062 C13H14NO+ 1 200.107 -3.71
202.0785 C16H10+ 1 202.0777 3.81
202.1225 C13H16NO+ 1 202.1226 -0.66
203.0859 C16H11+ 1 203.0855 1.68
203.0935 C12H13NO2+ 1 203.0941 -2.94
204.0938 C16H12+ 1 204.0934 2.42
204.1017 C12H14NO2+ 1 204.1019 -1.13
204.1387 C13H18NO+ 1 204.1383 1.89
205.1012 C16H13+ 2 205.1012 0.1
207.0807 C15H11O+ 1 207.0804 1.02
207.1168 C16H15+ 2 207.1168 -0.35
208.089 C15H12O+ 1 208.0883 3.65
209.0963 C15H13O+ 2 209.0961 0.86
210.1287 C15H16N+ 1 210.1277 4.53
216.1383 C14H18NO+ 1 216.1383 -0.03
217.101 C17H13+ 2 217.1012 -0.87
218.0727 C16H10O+ 2 218.0726 0.43
218.1539 C14H20NO+ 1 218.1539 -0.03
219.0805 C16H11O+ 2 219.0804 0.29
219.116 C17H15+ 2 219.1168 -3.93
221.0966 C16H13O+ 1 221.0961 2.42
222.1283 C16H16N+ 1 222.1277 2.73
223.0749 C15H11O2+ 1 223.0754 -2.15
223.1118 C16H15O+ 2 223.1117 0.07
225.0915 C15H13O2+ 1 225.091 2
232.0884 C2H18NO11+ 2 232.0874 4.22
233.096 C17H13O+ 2 233.0961 -0.41
234.1485 C14H20NO2+ 1 234.1489 -1.58
235.0746 C16H11O2+ 1 235.0754 -3.02
235.1119 C17H15O+ 2 235.1117 0.58
236.1642 C14H22NO2+ 1 236.1645 -1.11
237.091 C16H13O2+ 1 237.091 -0.16
238.1232 C16H16NO+ 1 238.1226 2.2
239.1067 C16H15O2+ 1 239.1067 0.3
247.1118 C18H15O+ 2 247.1117 0.06
249.0912 C17H13O2+ 1 249.091 0.6
250.1238 C17H16NO+ 1 250.1226 4.67
251.1069 C17H15O2+ 1 251.1067 0.98
252.1385 C17H18NO+ 1 252.1383 0.9
261.091 C18H13O2+ 1 261.091 0.03
263.1065 C18H15O2+ 1 263.1067 -0.77
264.138 C18H18NO+ 1 264.1383 -1.18
265.1233 C18H17O2+ 1 265.1223 3.86
266.1536 C18H20NO+ 1 266.1539 -1.15
276.1393 C19H18NO+ 1 276.1383 3.72
278.1533 C19H20NO+ 1 278.1539 -2.22
279.1009 C18H15O3+ 1 279.1016 -2.53
280.1332 C18H18NO2+ 1 280.1332 0.03
282.1498 C18H20NO2+ 1 282.1489 3.51
290.1554 C20H20NO+ 1 290.1539 4.91
294.1501 C19H20NO2+ 1 294.1489 4.29
296.1656 C19H22NO2+ 1 296.1645 3.65
306.1487 C20H20NO2+ 1 306.1489 -0.48
308.1648 C20H22NO2+ 1 308.1645 0.93
310.1797 C20H24NO2+ 1 310.1802 -1.42
312.1963 C20H26NO2+ 1 312.1958 1.73
322.1438 C20H20NO3+ 1 322.1438 0.16
322.1809 C21H24NO2+ 1 322.1802 2.41
324.1607 C20H22NO3+ 1 324.1594 3.94
340.1913 C21H26NO3+ 1 340.1907 1.64
344.2227 C21H30NO3+ 1 344.222 1.92
354.2061 C22H28NO3+ 1 354.2064 -0.82
368.1858 C22H26NO4+ 1 368.1856 0.34
369.1893 C19H29O7+ 1 369.1908 -4.01
372.2167 C22H30NO4+ 1 372.2169 -0.54
386.2338 C23H32NO4+ 1 386.2326 3.21
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
67.0541 1289 3
71.0492 3875.3 10
72.0809 1346.2 3
75.0441 7303 20
77.0386 7564.3 21
79.0543 3964.2 11
81.0701 1633.9 4
84.0808 4371.7 12
85.0284 4446.9 12
87.0439 1618 4
88.0757 1409.7 3
91.0542 6749.8 18
95.0491 1538.3 4
96.0811 2326.4 6
97.0651 1894.9 5
102.0915 2712.9 7
105.0335 359150 999
107.049 2246.6 6
108.0808 8299.7 23
109.0649 5835.5 16
110.0963 6096.2 16
111.0804 10173.7 28
112.0756 4072.1 11
113.0831 2150.9 5
115.0545 1628.8 4
117.0698 8114.5 22
118.0777 951.6 2
119.049 1766.2 4
119.0856 1656 4
121.0647 4815.1 13
121.0888 1873.2 5
122.0965 7582.6 21
123.0444 2486.8 6
124.0756 1357.1 3
128.0624 2589.6 7
129.0699 10915.1 30
131.0493 2010.5 5
131.0855 8126.6 22
132.0814 1018.5 2
133.0287 1836.4 5
133.0649 2663.4 7
134.0964 3577.3 9
135.0441 1894.9 5
135.0807 3039.2 8
137.0598 3766.6 10
138.0914 3509.8 9
140.107 3337.4 9
141.0702 4042.5 11
143.0857 4065.1 11
145.0647 2702.8 7
146.0363 3198 8
146.06 1322.9 3
146.0962 3785 10
147.0439 5707.8 15
147.0806 3676.4 10
147.1041 3069 8
148.1122 3901 10
149.0598 1632 4
152.107 16942.4 47
153.0699 3765.5 10
155.0855 4610.2 12
157.0649 3488.4 9
158.0731 1178.3 3
158.0963 4669.9 12
159.0804 4554.8 12
159.1035 1376.7 3
160.0762 1571.6 4
160.112 6986.1 19
161.0232 2324.5 6
161.0597 1754.4 4
161.0962 3180.6 8
162.0914 11206.8 31
164.1071 3681.5 10
165.0696 4025.2 11
166.0779 2367.1 6
167.0854 5925.6 16
169.0652 1736.5 4
171.0804 3873.1 10
171.1045 2210.1 6
172.1121 6236.6 17
173.0597 1333.2 3
173.0961 1718.7 4
174.0914 14097.3 39
174.1281 2086.3 5
176.1068 2165.5 6
177.0544 2394.9 6
178.0778 3457.1 9
178.1226 6728.1 18
179.0854 7596.8 21
181.065 1883.1 5
181.101 4988.1 13
182.073 1723.5 4
183.0807 2108.6 5
184.1119 3560.7 9
185.0598 1603.7 4
185.0963 1934.9 5
186.0917 1177.1 3
186.128 6112.9 17
187.0759 1736.7 4
188.0706 10226.1 28
188.1076 2261.7 6
189.0789 1624 4
190.0776 3913.8 10
190.0866 2568.2 7
190.1229 6266.7 17
191.0857 6830.1 18
192.0934 2391.3 6
193.1013 6804.3 18
194.073 1372.7 3
195.0805 4268.5 11
196.1125 1260.1 3
197.0962 3550.1 9
198.128 2443.7 6
200.1062 1829.6 5
202.0785 2041.4 5
202.1225 13193.5 36
203.0859 5048.6 14
203.0935 4235.5 11
204.0938 2579.7 7
204.1017 1840.4 5
204.1387 2401.9 6
205.1012 9971.9 27
207.0807 3656.2 10
207.1168 2788 7
208.089 1836.3 5
209.0963 4505 12
210.1287 1793 4
216.1383 4220.8 11
217.101 3760.7 10
218.0727 2935.2 8
218.1539 12421.1 34
219.0805 3735.8 10
219.116 1568.2 4
221.0966 3780 10
222.1283 1954.5 5
223.0749 1829.7 5
223.1118 3149.6 8
225.0915 2086.8 5
232.0884 1933 5
233.096 6164.7 17
234.1485 1146.7 3
235.0746 1600.5 4
235.1119 2812.7 7
236.1642 4093.9 11
237.091 3539.7 9
238.1232 2351.1 6
239.1067 1277 3
247.1118 2235 6
249.0912 2040.2 5
250.1238 1575.3 4
251.1069 4209.4 11
252.1385 3240.6 9
261.091 3637.2 10
263.1065 3261.1 9
264.138 3005.9 8
265.1233 1685.6 4
266.1536 1373.9 3
276.1393 2362.9 6
278.1533 1847.9 5
279.1009 1618.1 4
280.1332 2710.3 7
282.1498 2365.8 6
290.1554 2621.7 7
294.1501 1390.4 3
296.1656 2508.6 6
306.1487 3074.1 8
308.1648 4339.4 12
310.1797 1210.8 3
312.1963 1908.8 5
322.1438 1387.9 3
322.1809 1893.7 5
324.1607 2457 6
340.1913 8911.4 24
344.2227 2033.8 5
354.2061 5705.1 15
368.1858 9698.6 26
369.1893 2106.5 5
372.2167 6392.8 17
386.2338 2256.8 6
//
