ACCESSION: MSBNK-NaToxAq-NA003619
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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-e26282350b7f9c5f05c3
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 -1.06
75.0439 C3H7O2+ 1 75.0441 -2.62
77.0385 C6H5+ 1 77.0386 -0.87
79.0542 C6H7+ 1 79.0542 -0.25
80.0496 C5H6N+ 1 80.0495 1.55
81.0697 C6H9+ 1 81.0699 -1.94
82.065 C5H8N+ 1 82.0651 -1.19
85.0284 C4H5O2+ 1 85.0284 -0.5
91.0541 C7H7+ 1 91.0542 -1.63
94.0649 C6H8N+ 1 94.0651 -2
95.049 C6H7O+ 1 95.0491 -1.2
96.0807 C6H10N+ 1 96.0808 -0.61
103.0541 C8H7+ 1 103.0542 -0.85
105.0334 C7H5O+ 1 105.0335 -0.96
106.0651 C7H8N+ 1 106.0651 0.01
107.0491 C7H7O+ 1 107.0491 -0.71
108.0806 C7H10N+ 1 108.0808 -1.17
109.0646 C7H9O+ 1 109.0648 -2.08
110.0965 C7H12N+ 1 110.0964 1.09
111.0804 C7H11O+ 1 111.0804 -0.17
115.054 C9H7+ 1 115.0542 -1.88
116.0619 C9H8+ 1 116.0621 -1.26
117.0573 C8H7N+ 1 117.0573 -0.37
117.0697 C9H9+ 1 117.0699 -1.18
118.0652 C8H8N+ 1 118.0651 0.81
119.0491 C8H7O+ 1 119.0491 -0.36
119.085 C9H11+ 1 119.0855 -4.79
120.0809 C8H10N+ 1 120.0808 0.88
121.0648 C8H9O+ 1 121.0648 -0.21
121.0885 C8H11N+ 1 121.0886 -0.51
122.0963 C8H12N+ 1 122.0964 -1.37
124.0754 C7H10NO+ 1 124.0757 -2.37
128.0619 C10H8+ 1 128.0621 -1.01
129.0697 C10H9+ 1 129.0699 -1.58
130.0649 C9H8N+ 1 130.0651 -1.78
131.0487 C9H7O+ 1 131.0491 -3
131.0732 C9H9N+ 1 131.073 2.2
131.0854 C10H11+ 1 131.0855 -1.2
132.0805 C9H10N+ 1 132.0808 -1.74
133.0283 C8H5O2+ 1 133.0284 -1.16
134.06 C8H8NO+ 1 134.06 -0.51
134.0963 C9H12N+ 1 134.0964 -1.25
135.0803 C9H11O+ 1 135.0804 -1.09
136.0755 C8H10NO+ 1 136.0757 -1.62
137.0598 C8H9O2+ 1 137.0597 0.44
138.0913 C8H12NO+ 1 138.0913 -0.49
141.0697 C11H9+ 1 141.0699 -1.24
142.0774 C11H10+ 1 142.0777 -2.32
143.0851 C11H11+ 1 143.0855 -2.73
144.0568 C10H8O+ 1 144.057 -1.18
144.0808 C10H10N+ 1 144.0808 -0.16
145.0643 C10H9O+ 1 145.0648 -3.28
145.0885 C10H11N+ 1 145.0886 -0.8
146.0361 C9H6O2+ 1 146.0362 -0.7
146.0599 C9H8NO+ 1 146.06 -0.74
146.0962 C10H12N+ 1 146.0964 -1.74
147.044 C9H7O2+ 1 147.0441 -0.39
147.1041 C10H13N+ 1 147.1043 -1.32
148.112 C10H14N+ 1 148.1121 -0.19
150.0919 C9H12NO+ 1 150.0913 3.52
152.0618 C12H8+ 1 152.0621 -1.55
152.1068 C9H14NO+ 1 152.107 -1.46
153.0697 C12H9+ 1 153.0699 -0.85
154.0773 C12H10+ 1 154.0777 -2.54
155.0853 C12H11+ 1 155.0855 -1.64
156.0805 C11H10N+ 1 156.0808 -1.62
157.0648 C11H9O+ 1 157.0648 0.17
158.0963 C11H12N+ 1 158.0964 -0.84
160.0757 C10H10NO+ 1 160.0757 0.26
160.1119 C11H14N+ 1 160.1121 -1.03
162.0911 C10H12NO+ 1 162.0913 -1.63
165.0697 C13H9+ 1 165.0699 -1.14
166.0773 C13H10+ 1 166.0777 -2.71
167.0853 C13H11+ 1 167.0855 -1.33
169.0648 C12H9O+ 1 169.0648 -0.18
170.096 C12H12N+ 1 170.0964 -2.64
171.0802 C12H11O+ 1 171.0804 -1.17
171.1039 C12H13N+ 1 171.1043 -2.18
172.112 C12H14N+ 1 172.1121 -0.67
174.0911 C11H12NO+ 1 174.0913 -1.14
174.1273 C12H16N+ 1 174.1277 -2.41
176.1067 C11H14NO+ 1 176.107 -1.56
178.0775 C14H10+ 1 178.0777 -1.03
178.1224 C11H16NO+ 1 178.1226 -1.13
179.0854 C14H11+ 1 179.0855 -0.52
181.0646 C13H9O+ 1 181.0648 -1.31
182.0968 C13H12N+ 1 182.0964 2.1
184.1118 C13H14N+ 1 184.1121 -1.25
186.1276 C13H16N+ 1 186.1277 -0.42
188.0706 C11H10NO2+ 1 188.0706 -0.01
188.1073 C12H14NO+ 1 188.107 1.73
189.0698 C15H9+ 2 189.0699 -0.53
190.0774 C15H10+ 2 190.0777 -1.82
190.1219 C12H16NO+ 1 190.1226 -4.16
191.0853 C15H11+ 2 191.0855 -1.26
192.0935 C15H12+ 1 192.0934 0.97
193.1006 C15H13+ 2 193.1012 -3.07
194.0727 C14H10O+ 1 194.0726 0.21
194.0968 C14H12N+ 1 194.0964 2.07
195.0805 C14H11O+ 1 195.0804 0.05
196.1113 C14H14N+ 1 196.1121 -3.96
202.1224 C13H16NO+ 1 202.1226 -1.42
203.0855 C16H11+ 2 203.0855 0.09
204.0937 C16H12+ 1 204.0934 1.8
205.0637 H15NO11+ 1 205.064 -1.42
205.1009 C16H13+ 2 205.1012 -1.56
208.1118 C15H14N+ 1 208.1121 -1.25
215.0852 C17H11+ 2 215.0855 -1.43
218.0725 CH16NO11+ 2 218.0718 3.47
219.081 C16H11O+ 1 219.0804 2.44
231.0797 C2H17NO11+ 2 231.0796 0.43
250.1226 C17H16NO+ 1 250.1226 -0.29
263.1057 C18H15O2+ 1 263.1067 -3.47
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
71.0491 1639.6 6
72.0807 1215.3 4
75.0439 3287.5 13
77.0385 37149.3 152
79.0542 6426.5 26
80.0496 1515.7 6
81.0697 1989.6 8
82.065 2905.5 11
85.0284 3093.2 12
91.0541 13071.4 53
94.0649 2348.7 9
95.049 4676.4 19
96.0807 2263.8 9
103.0541 2089.8 8
105.0334 243560.1 999
106.0651 2377.2 9
107.0491 2446.8 10
108.0806 7190.7 29
109.0646 3459.5 14
110.0965 2605.1 10
111.0804 3440.4 14
115.054 5089.8 20
116.0619 2169.2 8
117.0573 1593.9 6
117.0697 10276.8 42
118.0652 2933.2 12
119.0491 2899.5 11
119.085 1152.6 4
120.0809 1300.8 5
121.0648 3608.3 14
121.0885 3412 13
122.0963 5808.8 23
124.0754 3184.4 13
128.0619 7872.7 32
129.0697 12187.7 49
130.0649 1249.6 5
131.0487 2043 8
131.0732 1818.9 7
131.0854 5983.2 24
132.0805 3936.3 16
133.0283 2559.4 10
134.06 2064.6 8
134.0963 5454.1 22
135.0803 2319 9
136.0755 1587.4 6
137.0598 1764.3 7
138.0913 1703.7 6
141.0697 8886.4 36
142.0774 1364.8 5
143.0851 2019.9 8
144.0568 1406.6 5
144.0808 2020.3 8
145.0643 1856.3 7
145.0885 2952.8 12
146.0361 2832.1 11
146.0599 2542.7 10
146.0962 6065.7 24
147.044 4749.9 19
147.1041 3024.5 12
148.112 4109.1 16
150.0919 1620 6
152.0618 2524.4 10
152.1068 9075 37
153.0697 5642 23
154.0773 2080.8 8
155.0853 4270 17
156.0805 2217 9
157.0648 1625 6
158.0963 6472.1 26
160.0757 3364 13
160.1119 7504.4 30
162.0911 5281.1 21
165.0697 9995.3 40
166.0773 4747.9 19
167.0853 7641.2 31
169.0648 2589.3 10
170.096 1805.6 7
171.0802 2958.4 12
171.1039 2113.1 8
172.112 7311.5 29
174.0911 5161.8 21
174.1273 1645.4 6
176.1067 1738.2 7
178.0775 8908.9 36
178.1224 6843.3 28
179.0854 9678.7 39
181.0646 2664.8 10
182.0968 1464.1 6
184.1118 5040.5 20
186.1276 3352.8 13
188.0706 2363.8 9
188.1073 1631.3 6
189.0698 2831.8 11
190.0774 6724.6 27
190.1219 3306.8 13
191.0853 7150.4 29
192.0935 2475.7 10
193.1006 2616.1 10
194.0727 2002.1 8
194.0968 1304.2 5
195.0805 3102.8 12
196.1113 2820.8 11
202.1224 8454.5 34
203.0855 4488.8 18
204.0937 2626.9 10
205.0637 1728.4 7
205.1009 3822.1 15
208.1118 2012.9 8
215.0852 2698.2 11
218.0725 2633.7 10
219.081 2618.6 10
231.0797 1977.7 8
250.1226 2101 8
263.1057 960.8 3
//
