ACCESSION: MSBNK-NaToxAq-NA003620
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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$CHROMATOGRAPHY: RETENTION_TIME 9.733 min
AC$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-1900000000-7d908097cbbcca26988e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0491 C4H7O+ 1 71.0491 -0.88
72.0807 C4H10N+ 1 72.0808 -0.64
75.044 C3H7O2+ 1 75.0441 -1.09
77.0386 C6H5+ 1 77.0386 0.31
79.0542 C6H7+ 1 79.0542 0.14
80.0497 C5H6N+ 1 80.0495 3.08
81.0699 C6H9+ 1 81.0699 0.32
82.0651 C5H8N+ 1 82.0651 0.29
85.0284 C4H5O2+ 1 85.0284 -0.5
91.0542 C7H7+ 1 91.0542 0.21
94.0648 C6H8N+ 1 94.0651 -3.62
95.0491 C6H7O+ 1 95.0491 -0.64
96.0805 C6H10N+ 1 96.0808 -2.36
103.0544 C8H7+ 1 103.0542 1.6
105.0335 C7H5O+ 1 105.0335 0.13
106.0652 C7H8N+ 1 106.0651 0.59
107.049 C7H7O+ 1 107.0491 -0.92
108.0808 C7H10N+ 1 108.0808 0.1
109.0649 C7H9O+ 1 109.0648 1.42
110.0964 C7H12N+ 1 110.0964 -0.23
111.0807 C7H11O+ 1 111.0804 2.44
115.0542 C9H7+ 1 115.0542 -0.62
116.0622 C9H8+ 1 116.0621 0.98
117.0574 C8H7N+ 1 117.0573 1.13
117.0699 C9H9+ 1 117.0699 -0.07
118.0651 C8H8N+ 1 118.0651 -0.29
119.0491 C8H7O+ 1 119.0491 -0.17
119.0857 C9H11+ 1 119.0855 1.43
120.0811 C8H10N+ 1 120.0808 2.65
121.0647 C8H9O+ 1 121.0648 -0.46
121.0886 C8H11N+ 1 121.0886 0
122.0965 C8H12N+ 1 122.0964 0.63
124.0756 C7H10NO+ 1 124.0757 -0.4
128.0621 C10H8+ 1 128.0621 0.42
129.0698 C10H9+ 1 129.0699 -0.28
130.0654 C9H8N+ 1 130.0651 1.97
131.0496 C9H7O+ 1 131.0491 3.29
131.0729 C9H9N+ 1 131.073 -0.02
131.0856 C10H11+ 1 131.0855 0.89
132.0809 C9H10N+ 1 132.0808 0.57
133.0284 C8H5O2+ 1 133.0284 -0.36
134.0602 C8H8NO+ 1 134.06 1.31
134.0964 C9H12N+ 1 134.0964 0.11
135.0804 C9H11O+ 1 135.0804 -0.64
137.0594 C8H9O2+ 1 137.0597 -2.23
138.0915 C8H12NO+ 1 138.0913 1.27
141.0699 C11H9+ 1 141.0699 0.05
142.0773 C11H10+ 1 142.0777 -2.64
143.0857 C11H11+ 1 143.0855 1.1
144.0809 C10H10N+ 1 144.0808 0.69
145.0652 C10H9O+ 1 145.0648 2.71
146.0361 C9H6O2+ 1 146.0362 -0.91
146.0601 C9H8NO+ 1 146.06 0.62
146.0962 C10H12N+ 1 146.0964 -1.64
147.0442 C9H7O2+ 1 147.0441 0.75
147.1037 C10H13N+ 1 147.1043 -3.5
148.1122 C10H14N+ 1 148.1121 0.94
152.0618 C12H8+ 1 152.0621 -1.35
152.1071 C9H14NO+ 1 152.107 0.44
153.0698 C12H9+ 1 153.0699 -0.65
154.0776 C12H10+ 1 154.0777 -0.75
155.0853 C12H11+ 1 155.0855 -1.64
156.0807 C11H10N+ 1 156.0808 -0.54
157.0648 C11H9O+ 1 157.0648 0.37
158.0964 C11H12N+ 1 158.0964 -0.36
160.0755 C10H10NO+ 1 160.0757 -0.97
160.1121 C11H14N+ 1 160.1121 0.12
162.091 C10H12NO+ 1 162.0913 -2.01
165.0698 C13H9+ 1 165.0699 -0.22
166.0776 C13H10+ 1 166.0777 -0.41
167.0855 C13H11+ 1 167.0855 -0.23
169.0647 C12H9O+ 1 169.0648 -0.54
170.0969 C12H12N+ 1 170.0964 2.83
171.0805 C12H11O+ 1 171.0804 0.08
172.1122 C12H14N+ 1 172.1121 0.84
174.0918 C11H12NO+ 1 174.0913 2.37
174.1282 C12H16N+ 1 174.1277 2.84
178.0778 C14H10+ 1 178.0777 0.43
178.1227 C11H16NO+ 1 178.1226 0.5
179.0855 C14H11+ 1 179.0855 0.08
181.0645 C13H9O+ 1 181.0648 -1.73
182.0962 C13H12N+ 1 182.0964 -1.09
184.1121 C13H14N+ 1 184.1121 -0.09
186.1282 C13H16N+ 1 186.1277 2.28
188.0706 C11H10NO2+ 1 188.0706 -0.01
189.0697 C15H9+ 2 189.0699 -0.86
190.0778 C15H10+ 1 190.0777 0.67
190.1227 C12H16NO+ 1 190.1226 0.5
191.0857 C15H11+ 1 191.0855 1.14
192.0934 C15H12+ 2 192.0934 0.33
193.1011 C15H13+ 2 193.1012 -0.38
194.0723 C14H10O+ 1 194.0726 -1.6
194.0973 C14H12N+ 1 194.0964 4.34
196.1125 C14H14N+ 1 196.1121 2.27
198.1283 C14H16N+ 1 198.1277 2.85
202.0774 C16H10+ 2 202.0777 -1.64
202.1225 C13H16NO+ 1 202.1226 -0.66
203.0853 C16H11+ 2 203.0855 -1.03
204.0942 C16H12+ 1 204.0934 4.05
205.1012 C16H13+ 2 205.1012 0.23
208.1118 C15H14N+ 1 208.1121 -1.11
215.0856 C17H11+ 2 215.0855 0.27
218.0726 CH16NO11+ 2 218.0718 3.82
222.1277 C16H16N+ 1 222.1277 -0.1
231.0797 C2H17NO11+ 2 231.0796 0.37
263.1077 C18H15O2+ 1 263.1067 4.07
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
71.0491 1317.7 7
72.0807 1313.5 7
75.044 2442.5 14
77.0386 36267.1 210
79.0542 4941.3 28
80.0497 1267 7
81.0699 2035.6 11
82.0651 2555.3 14
85.0284 2789.3 16
91.0542 12695 73
94.0648 1193.3 6
95.0491 5215.4 30
96.0805 1336.3 7
103.0544 1754.3 10
105.0335 171980.5 999
106.0652 2762.1 16
107.049 3220 18
108.0808 6015.2 34
109.0649 3418.3 19
110.0964 2021.4 11
111.0807 2241.9 13
115.0542 5822 33
116.0622 2440.7 14
117.0574 2599.4 15
117.0699 7175.4 41
118.0651 2486.3 14
119.0491 1750.2 10
119.0857 1092.8 6
120.0811 1735.9 10
121.0647 3029.5 17
121.0886 3290.6 19
122.0965 5434.5 31
124.0756 1381.4 8
128.0621 7214.2 41
129.0698 8910.3 51
130.0654 2413.5 14
131.0496 1676.7 9
131.0729 1146.7 6
131.0856 4504.3 26
132.0809 3486.5 20
133.0284 1659.9 9
134.0602 1961.8 11
134.0964 3972.3 23
135.0804 1105.7 6
137.0594 1236.8 7
138.0915 1376.7 7
141.0699 7107.2 41
142.0773 2004 11
143.0857 1831.4 10
144.0809 1889.1 10
145.0652 1714.6 9
146.0361 1534.5 8
146.0601 1309.9 7
146.0962 4758.7 27
147.0442 3129.1 18
147.1037 2303 13
148.1122 2820.8 16
152.0618 2510 14
152.1071 6767.5 39
153.0698 5512.6 32
154.0776 2951.9 17
155.0853 2837.5 16
156.0807 1495.1 8
157.0648 1507.4 8
158.0964 4562 26
160.0755 2579.4 14
160.1121 5065.6 29
162.091 2803.1 16
165.0698 11781 68
166.0776 5000.5 29
167.0855 4494.2 26
169.0647 2021.7 11
170.0969 1226.1 7
171.0805 1991.7 11
172.1122 5605.9 32
174.0918 3029 17
174.1282 1657.3 9
178.0778 7747.7 45
178.1227 4849 28
179.0855 7504.6 43
181.0645 2527.6 14
182.0962 2580.7 14
184.1121 4813.3 27
186.1282 1865.7 10
188.0706 1322.9 7
189.0697 4263.9 24
190.0778 4535.7 26
190.1227 2027.6 11
191.0857 5796.3 33
192.0934 2311.7 13
193.1011 2099.7 12
194.0723 1525.8 8
194.0973 1277.3 7
196.1125 1212.9 7
198.1283 1478.8 8
202.0774 4990.1 28
202.1225 5889.8 34
203.0853 4361.2 25
204.0942 2286.9 13
205.1012 2510.8 14
208.1118 1616.6 9
215.0856 3589.1 20
218.0726 1543.8 8
222.1277 1416.2 8
231.0797 1222.4 7
263.1077 856.5 4
//
