ACCESSION: MSBNK-NaToxAq-NA003621
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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-1900000000-90be7005aaac19bb1b28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0493 C4H7O+ 1 71.0491 1.92
77.0386 C6H5+ 1 77.0386 0.22
79.0542 C6H7+ 1 79.0542 -0.93
82.0651 C5H8N+ 1 82.0651 0.2
85.0284 C4H5O2+ 1 85.0284 -0.33
91.0542 C7H7+ 1 91.0542 -0.46
94.0652 C6H8N+ 1 94.0651 0.76
95.0491 C6H7O+ 1 95.0491 -0.16
103.0545 C8H7+ 1 103.0542 2.78
105.0335 C7H5O+ 1 105.0335 -0.01
106.0651 C7H8N+ 1 106.0651 -0.06
107.0491 C7H7O+ 1 107.0491 -0.78
108.0807 C7H10N+ 1 108.0808 -0.82
109.065 C7H9O+ 1 109.0648 2.19
115.0542 C9H7+ 1 115.0542 0.05
116.0619 C9H8+ 1 116.0621 -1.59
117.0573 C8H7N+ 1 117.0573 -0.04
117.0698 C9H9+ 1 117.0699 -0.46
118.065 C8H8N+ 1 118.0651 -1.39
119.049 C8H7O+ 1 119.0491 -1
120.0806 C8H10N+ 1 120.0808 -1.86
121.0649 C8H9O+ 1 121.0648 0.93
121.0888 C8H11N+ 1 121.0886 2.01
122.0963 C8H12N+ 1 122.0964 -1.18
124.0762 C7H10NO+ 1 124.0757 3.84
128.0621 C10H8+ 1 128.0621 0.18
129.0697 C10H9+ 1 129.0699 -1.23
130.0651 C9H8N+ 1 130.0651 0.1
131.0731 C9H9N+ 1 131.073 0.8
131.0853 C10H11+ 1 131.0855 -1.43
132.0808 C9H10N+ 1 132.0808 -0.01
133.0285 C8H5O2+ 1 133.0284 0.56
134.0963 C9H12N+ 1 134.0964 -0.8
136.0756 C8H10NO+ 1 136.0757 -0.61
141.0699 C11H9+ 1 141.0699 0.05
144.0808 C10H10N+ 1 144.0808 -0.16
145.0648 C10H9O+ 1 145.0648 -0.13
145.088 C10H11N+ 1 145.0886 -4.37
146.0603 C9H8NO+ 1 146.06 1.45
146.0963 C10H12N+ 1 146.0964 -0.7
147.0439 C9H7O2+ 1 147.0441 -1.33
147.1038 C10H13N+ 1 147.1043 -3.4
148.1117 C10H14N+ 1 148.1121 -2.56
150.0918 C9H12NO+ 1 150.0913 3.31
152.0621 C12H8+ 1 152.0621 0.05
152.1069 C9H14NO+ 1 152.107 -0.36
153.0697 C12H9+ 1 153.0699 -0.95
154.0778 C12H10+ 1 154.0777 0.83
155.0858 C12H11+ 1 155.0855 2
156.081 C11H10N+ 1 156.0808 1.61
158.0965 C11H12N+ 1 158.0964 0.32
160.0758 C10H10NO+ 1 160.0757 0.74
160.1121 C11H14N+ 1 160.1121 0.02
162.0911 C10H12NO+ 1 162.0913 -1.44
165.0698 C13H9+ 1 165.0699 -0.5
166.0772 C13H10+ 1 166.0777 -3.26
167.0856 C13H11+ 1 167.0855 0.59
169.0652 C12H9O+ 1 169.0648 2.43
171.1035 C12H13N+ 1 171.1043 -4.59
172.112 C12H14N+ 1 172.1121 -0.67
176.1072 C11H14NO+ 1 176.107 1.47
178.0777 C14H10+ 1 178.0777 0.08
178.1227 C11H16NO+ 1 178.1226 0.25
179.0856 C14H11+ 1 179.0855 0.25
181.0642 C13H9O+ 1 181.0648 -3.42
182.096 C13H12N+ 1 182.0964 -2.26
184.1121 C13H14N+ 1 184.1121 -0.01
186.1271 C13H16N+ 1 186.1277 -3.54
188.1072 C12H14NO+ 1 188.107 1.24
189.0698 C15H9+ 2 189.0699 -0.62
190.0775 C15H10+ 2 190.0777 -0.94
191.0852 C15H11+ 2 191.0855 -1.58
192.0943 C15H12+ 1 192.0934 4.7
193.1015 C15H13+ 1 193.1012 1.75
195.0804 C14H11O+ 1 195.0804 -0.42
198.1278 C14H16N+ 1 198.1277 0.38
202.0774 C16H10+ 2 202.0777 -1.41
202.1221 C13H16NO+ 1 202.1226 -2.55
203.0859 C16H11+ 1 203.0855 1.67
204.0943 C16H12+ 1 204.0934 4.42
205.0647 H15NO11+ 2 205.064 3.49
205.1019 C16H13+ 1 205.1012 3.65
206.0966 C15H12N+ 1 206.0964 0.82
208.1125 C15H14N+ 1 208.1121 2.27
215.0851 C17H11+ 2 215.0855 -1.93
218.0714 CH16NO11+ 1 218.0718 -1.57
219.0794 C16H11O+ 2 219.0804 -4.87
250.1224 C17H16NO+ 1 250.1226 -0.84
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
71.0493 1484.5 12
77.0386 34846.9 295
79.0542 4070.5 34
82.0651 1762.1 14
85.0284 2397.2 20
91.0542 9940.7 84
94.0652 1736.3 14
95.0491 4916.6 41
103.0545 2021.8 17
105.0335 117775.2 999
106.0651 2361.5 20
107.0491 1507.6 12
108.0807 3778.7 32
109.065 1253.4 10
115.0542 5821.1 49
116.0619 2013.1 17
117.0573 1909.2 16
117.0698 7518.1 63
118.065 2372.7 20
119.049 1847.4 15
120.0806 1495.9 12
121.0649 1323.9 11
121.0888 1884.3 15
122.0963 2815.3 23
124.0762 1531.6 12
128.0621 5177.6 43
129.0697 6619.6 56
130.0651 1916.5 16
131.0731 1763.8 14
131.0853 1563.9 13
132.0808 1646.8 13
133.0285 1306.7 11
134.0963 2407.7 20
136.0756 1638.4 13
141.0699 5089.1 43
144.0808 1943.2 16
145.0648 1984.6 16
145.088 1530.9 12
146.0603 1552.6 13
146.0963 3051.7 25
147.0439 2125.2 18
147.1038 1897.3 16
148.1117 1683 14
150.0918 1011.5 8
152.0621 3381.1 28
152.1069 3387 28
153.0697 5564.1 47
154.0778 2118.7 17
155.0858 3173.6 26
156.081 1624.4 13
158.0965 4310.1 36
160.0758 2454.9 20
160.1121 3433.3 29
162.0911 1941.3 16
165.0698 9398.8 79
166.0772 3159 26
167.0856 3532.7 29
169.0652 1836.5 15
171.1035 1366 11
172.112 2883.4 24
176.1072 1143.9 9
178.0777 8380.5 71
178.1227 2205.8 18
179.0856 4852.5 41
181.0642 2184.5 18
182.096 1671.5 14
184.1121 2913.8 24
186.1271 1541.5 13
188.1072 2079.5 17
189.0698 4779.8 40
190.0775 3667.4 31
191.0852 5445.1 46
192.0943 1719.4 14
193.1015 1747.2 14
195.0804 1656.8 14
198.1278 1293.3 10
202.0774 3985.7 33
202.1221 2790.7 23
203.0859 3499.3 29
204.0943 1702.9 14
205.0647 1355.8 11
205.1019 1886.3 15
206.0966 1120 9
208.1125 1867.6 15
215.0851 2862 24
218.0714 2154.8 18
219.0794 1514.2 12
250.1224 1464.8 12
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