ACCESSION: MSBNK-NaToxAq-NA003257
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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-df307e7b78f391837284
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 1.99
75.0441 C3H7O2+ 1 75.0441 0.37
77.0386 C6H5+ 1 77.0386 0.47
79.0543 C6H7+ 1 79.0542 0.79
82.0653 C5H8N+ 1 82.0651 1.72
84.0807 C5H10N+ 1 84.0808 -1.41
85.0283 C4H5O2+ 1 85.0284 -0.73
91.0543 C7H7+ 1 91.0542 0.54
93.07 C7H9+ 1 93.0699 1.48
95.0488 C6H7O+ 1 95.0491 -3.31
96.0807 C6H10N+ 1 96.0808 -0.65
102.0916 C5H12NO+ 1 102.0913 2.8
105.0335 C7H5O+ 1 105.0335 0.29
107.0491 C7H7O+ 1 107.0491 -0.77
108.0808 C7H10N+ 1 108.0808 0.18
109.0649 C7H9O+ 1 109.0648 1.07
110.0966 C7H12N+ 1 110.0964 1.85
111.0806 C7H11O+ 1 111.0804 1.41
112.0758 C6H10NO+ 1 112.0757 0.75
113.0836 C6H11NO+ 1 113.0835 0.62
115.0542 C9H7+ 1 115.0542 0.12
117.0699 C9H9+ 1 117.0699 0.08
119.0489 C8H7O+ 1 119.0491 -2.33
119.0859 C9H11+ 1 119.0855 3.24
121.0647 C8H9O+ 1 121.0648 -0.5
121.0885 C8H11N+ 1 121.0886 -1.12
122.0965 C8H12N+ 1 122.0964 0.46
123.0442 C7H7O2+ 1 123.0441 1.02
124.076 C7H10NO+ 1 124.0757 2.44
128.0619 C10H8+ 1 128.0621 -1.36
129.0699 C10H9+ 1 129.0699 0.54
131.0491 C9H7O+ 1 131.0491 -0.21
131.0855 C10H11+ 1 131.0855 -0.05
132.081 C9H10N+ 1 132.0808 1.48
133.0283 C8H5O2+ 1 133.0284 -0.72
133.0651 C9H9O+ 1 133.0648 2.2
134.0966 C9H12N+ 1 134.0964 1.57
135.044 C8H7O2+ 1 135.0441 -0.14
135.081 C9H11O+ 1 135.0804 3.86
137.0596 C8H9O2+ 1 137.0597 -0.92
138.0915 C8H12NO+ 1 138.0913 0.92
140.1074 C8H14NO+ 1 140.107 2.85
141.0701 C11H9+ 1 141.0699 1.54
143.0856 C11H11+ 1 143.0855 0.44
145.065 C10H9O+ 1 145.0648 1.63
145.0893 C10H11N+ 1 145.0886 4.64
146.0362 C9H6O2+ 1 146.0362 -0.42
146.06 C9H8NO+ 1 146.06 -0.14
146.0963 C10H12N+ 1 146.0964 -0.93
147.0441 C9H7O2+ 1 147.0441 -0.01
147.0805 C10H11O+ 1 147.0804 0.35
147.1041 C10H13N+ 1 147.1043 -0.83
148.1124 C10H14N+ 1 148.1121 2.05
149.0596 C9H9O2+ 1 149.0597 -0.43
152.1069 C9H14NO+ 1 152.107 -0.29
153.0702 C12H9+ 1 153.0699 2.41
154.0778 C12H10+ 1 154.0777 0.71
155.086 C12H11+ 1 155.0855 3.16
157.0647 C11H9O+ 1 157.0648 -0.73
158.073 C11H10O+ 1 158.0726 2.36
158.0966 C11H12N+ 1 158.0964 1.07
159.0807 C11H11O+ 1 159.0804 1.87
160.0755 C10H10NO+ 1 160.0757 -1.18
160.1124 C11H14N+ 1 160.1121 1.91
161.0598 C10H9O2+ 1 161.0597 0.37
161.0965 C11H13O+ 1 161.0961 2.59
162.0914 C10H12NO+ 1 162.0913 0.15
164.1073 C10H14NO+ 1 164.107 1.91
165.0699 C13H9+ 1 165.0699 0.24
166.0777 C13H10+ 1 166.0777 0.15
167.0857 C13H11+ 1 167.0855 0.97
169.0648 C12H9O+ 1 169.0648 -0.08
171.0806 C12H11O+ 1 171.0804 0.64
171.1044 C12H13N+ 1 171.1043 0.6
172.1123 C12H14N+ 1 172.1121 1.13
173.0961 C12H13O+ 1 173.0961 -0.07
173.1206 C12H15N+ 1 173.1199 3.78
174.0912 C11H12NO+ 1 174.0913 -0.57
174.1286 C12H16N+ 1 174.1277 4.9
177.0548 C10H9O3+ 1 177.0546 0.82
178.0778 C14H10+ 1 178.0777 0.41
178.1228 C11H16NO+ 1 178.1226 0.66
179.0856 C14H11+ 1 179.0855 0.5
181.0646 C13H9O+ 1 181.0648 -1.3
181.1016 C14H13+ 1 181.1012 2.28
183.0808 C13H11O+ 1 183.0804 2.14
184.1119 C13H14N+ 1 184.1121 -0.8
186.1282 C13H16N+ 1 186.1277 2.34
188.0704 C11H10NO2+ 1 188.0706 -1.15
188.1071 C12H14NO+ 1 188.107 0.35
189.0787 C11H11NO2+ 1 189.0784 1.2
190.0779 C15H10+ 1 190.0777 1
190.0863 C11H12NO2+ 1 190.0863 0
190.1226 C12H16NO+ 1 190.1226 -0.05
191.0854 C15H11+ 2 191.0855 -0.52
192.0933 C15H12+ 2 192.0934 -0.11
193.1012 C15H13+ 2 193.1012 0.37
194.0728 C14H10O+ 1 194.0726 0.88
195.0807 C14H11O+ 1 195.0804 1.11
196.1125 C14H14N+ 1 196.1121 2.4
197.0958 C14H13O+ 1 197.0961 -1.53
202.0774 C16H10+ 2 202.0777 -1.33
202.1228 C13H16NO+ 1 202.1226 0.85
203.0859 C16H11+ 1 203.0855 1.61
204.0936 C16H12+ 1 204.0934 1.15
205.1014 C16H13+ 2 205.1012 0.92
207.0807 C15H11O+ 1 207.0804 1.39
208.0893 C15H12O+ 1 208.0883 4.75
209.0959 C15H13O+ 2 209.0961 -1.11
210.1282 C15H16N+ 1 210.1277 2.06
215.085 C2H17NO10+ 2 215.0847 1.43
216.1387 C14H18NO+ 1 216.1383 1.74
217.1021 C17H13+ 1 217.1012 4.19
218.0728 C16H10O+ 2 218.0726 0.64
218.154 C14H20NO+ 1 218.1539 0.11
219.0806 C16H11O+ 2 219.0804 0.85
220.0879 C16H12O+ 2 220.0883 -1.45
221.0963 C16H13O+ 2 221.0961 1.11
223.0755 C15H11O2+ 1 223.0754 0.73
223.1113 C16H15O+ 2 223.1117 -1.78
232.088 C2H18NO11+ 2 232.0874 2.44
233.096 C17H13O+ 2 233.0961 -0.47
234.1276 C17H16N+ 1 234.1277 -0.49
235.076 C16H11O2+ 1 235.0754 2.56
237.0901 C16H13O2+ 1 237.091 -4.02
238.123 C16H16NO+ 1 238.1226 1.56
239.1056 C16H15O2+ 1 239.1067 -4.48
250.123 C17H16NO+ 1 250.1226 1.32
251.1079 C17H15O2+ 1 251.1067 4.81
252.1384 C17H18NO+ 1 252.1383 0.36
261.0918 C18H13O2+ 1 261.091 2.95
264.1385 C18H18NO+ 1 264.1383 0.78
266.1544 C18H20NO+ 1 266.1539 1.71
280.1325 C18H18NO2+ 1 280.1332 -2.37
280.1686 C19H22NO+ 1 280.1696 -3.38
282.1488 C18H20NO2+ 1 282.1489 -0.06
308.164 C20H22NO2+ 1 308.1645 -1.75
522.1531 C28H26O10+ 2 522.152 1.96
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
67.0544 1370.4 5
75.0441 3738.7 15
77.0386 12918.7 54
79.0543 4169.1 17
82.0653 1205.3 5
84.0807 1401.4 5
85.0283 2845 12
91.0543 8848.1 37
93.07 1526.2 6
95.0488 1732.6 7
96.0807 2777.2 11
102.0916 1168 4
105.0335 234718.5 999
107.0491 2507.6 10
108.0808 5613.7 23
109.0649 4051.7 17
110.0966 3243.4 13
111.0806 5084.4 21
112.0758 2112.4 8
113.0836 1126.6 4
115.0542 3132.8 13
117.0699 9977.5 42
119.0489 2022.5 8
119.0859 1342.5 5
121.0647 2454 10
121.0885 1727.8 7
122.0965 5917.2 25
123.0442 2305.6 9
124.076 2372.8 10
128.0619 3817.3 16
129.0699 9372.1 39
131.0491 1579.1 6
131.0855 6531.5 27
132.081 2181.8 9
133.0283 2449.9 10
133.0651 1583.8 6
134.0966 5768.2 24
135.044 1134.3 4
135.081 1960.8 8
137.0596 1739.1 7
138.0915 1568.6 6
140.1074 1155.8 4
141.0701 4468.8 19
143.0856 3189 13
145.065 1841.3 7
145.0893 1617.2 6
146.0362 2831 12
146.06 1745.8 7
146.0963 3988.8 16
147.0441 3603.1 15
147.0805 2710.8 11
147.1041 3071.1 13
148.1124 2425.5 10
149.0596 1296.1 5
152.1069 12115.1 51
153.0702 3586.1 15
154.0778 1866.5 7
155.086 3682.5 15
157.0647 1743.3 7
158.073 1321.7 5
158.0966 4157.6 17
159.0807 2831.7 12
160.0755 2117.2 9
160.1124 6274.8 26
161.0598 1207.9 5
161.0965 1350.7 5
162.0914 5293.3 22
164.1073 1106.6 4
165.0699 5378.5 22
166.0777 3314.2 14
167.0857 3886.9 16
169.0648 1700.5 7
171.0806 3548.5 15
171.1044 1992.1 8
172.1123 4297.7 18
173.0961 1242.5 5
173.1206 1440.4 6
174.0912 5247.1 22
174.1286 2089.3 8
177.0548 1406.7 5
178.0778 4615.4 19
178.1228 5947.4 25
179.0856 7274.6 30
181.0646 2635.2 11
181.1016 2100.6 8
183.0808 2347.9 9
184.1119 3399.9 14
186.1282 2455.4 10
188.0704 4416.8 18
188.1071 1651.4 7
189.0787 1203.1 5
190.0779 3981.8 16
190.0863 974.8 4
190.1226 4996.9 21
191.0854 5011.4 21
192.0933 2453.1 10
193.1012 3678.4 15
194.0728 1430.6 6
195.0807 3426.9 14
196.1125 2506.3 10
197.0958 2019.5 8
202.0774 4168.6 17
202.1228 9398.7 40
203.0859 3599.9 15
204.0936 1681.6 7
205.1014 5472.5 23
207.0807 3315.1 14
208.0893 1512.9 6
209.0959 3236.3 13
210.1282 1537.2 6
215.085 2726.7 11
216.1387 1994.6 8
217.1021 1813.2 7
218.0728 2194.6 9
218.154 3704.8 15
219.0806 3451.1 14
220.0879 1615.2 6
221.0963 2442.7 10
223.0755 1078.2 4
223.1113 1186 5
232.088 1179.2 5
233.096 2680.7 11
234.1276 1256.6 5
235.076 1981.2 8
237.0901 1163.4 4
238.123 1158.4 4
239.1056 1242.1 5
250.123 1513.6 6
251.1079 1479.5 6
252.1384 2005.7 8
261.0918 1267.6 5
264.1385 1474.6 6
266.1544 1481.4 6
280.1325 1194.4 5
280.1686 1116 4
282.1488 1367.4 5
308.164 1630.2 6
522.1531 1651.4 7
//
