ACCESSION: MSBNK-NaToxAq-NA003258
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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-cb0a45432dcc077c0655
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.049 C4H7O+ 1 71.0491 -1.95
75.0441 C3H7O2+ 1 75.0441 0.47
77.0386 C6H5+ 1 77.0386 0.27
79.0542 C6H7+ 1 79.0542 -0.17
81.0701 C6H9+ 1 81.0699 2.97
85.0286 C4H5O2+ 1 85.0284 2.59
91.0542 C7H7+ 1 91.0542 0.2
95.0492 C6H7O+ 1 95.0491 0.38
103.0544 C8H7+ 1 103.0542 1.31
105.0335 C7H5O+ 1 105.0335 -0.07
107.0491 C7H7O+ 1 107.0491 -0.2
108.0808 C7H10N+ 1 108.0808 0.03
109.0648 C7H9O+ 1 109.0648 0.37
110.0963 C7H12N+ 1 110.0964 -1.41
111.0804 C7H11O+ 1 111.0804 -0.44
115.0542 C9H7+ 1 115.0542 -0.21
117.0699 C9H9+ 1 117.0699 0.08
119.0487 C8H7O+ 1 119.0491 -3.35
119.0857 C9H11+ 1 119.0855 1.13
121.065 C8H9O+ 1 121.0648 1.7
121.0885 C8H11N+ 1 121.0886 -0.93
122.0964 C8H12N+ 1 122.0964 -0.35
124.0762 C7H10NO+ 1 124.0757 4.04
128.0622 C10H8+ 1 128.0621 1.38
129.0699 C10H9+ 1 129.0699 0.31
131.0855 C10H11+ 1 131.0855 -0.28
132.0804 C9H10N+ 1 132.0808 -2.68
133.0283 C8H5O2+ 1 133.0284 -0.83
134.0964 C9H12N+ 1 134.0964 -0.48
135.0441 C8H7O2+ 1 135.0441 0.31
135.0802 C9H11O+ 1 135.0804 -1.67
140.1064 C8H14NO+ 1 140.107 -4.01
141.0697 C11H9+ 1 141.0699 -1.27
143.0856 C11H11+ 1 143.0855 0.76
146.0367 C9H6O2+ 1 146.0362 3.55
146.0601 C9H8NO+ 1 146.06 0.48
146.0964 C10H12N+ 1 146.0964 -0.41
147.0441 C9H7O2+ 1 147.0441 0.2
147.0801 C10H11O+ 1 147.0804 -2.56
147.1044 C10H13N+ 1 147.1043 1.24
148.112 C10H14N+ 1 148.1121 -0.42
152.1069 C9H14NO+ 1 152.107 -0.29
153.0699 C12H9+ 1 153.0699 0.02
155.0854 C12H11+ 1 155.0855 -0.58
157.0655 C11H9O+ 1 157.0648 4.23
158.0965 C11H12N+ 1 158.0964 0.59
159.0799 C11H11O+ 1 159.0804 -3.51
160.0757 C10H10NO+ 1 160.0757 0.06
160.1121 C11H14N+ 1 160.1121 0.19
162.0916 C10H12NO+ 1 162.0913 1.37
165.0697 C13H9+ 1 165.0699 -1.24
166.0776 C13H10+ 1 166.0777 -0.59
167.0855 C13H11+ 1 167.0855 -0.4
171.1044 C12H13N+ 1 171.1043 0.6
172.1121 C12H14N+ 1 172.1121 -0.11
174.0914 C11H12NO+ 1 174.0913 0.48
178.0777 C14H10+ 1 178.0777 -0.1
178.1227 C11H16NO+ 1 178.1226 0.49
179.0854 C14H11+ 1 179.0855 -0.86
181.1017 C14H13+ 1 181.1012 2.78
182.0956 C13H12N+ 1 182.0964 -4.34
184.1121 C13H14N+ 1 184.1121 -0.13
186.1277 C13H16N+ 1 186.1277 -0.12
188.071 C11H10NO2+ 1 188.0706 1.85
188.1073 C12H14NO+ 1 188.107 1.56
190.0776 C15H10+ 2 190.0777 -0.52
190.1226 C12H16NO+ 1 190.1226 -0.05
191.0859 C15H11+ 1 191.0855 2.12
192.0932 C15H12+ 2 192.0934 -0.91
193.1011 C15H13+ 2 193.1012 -0.27
194.0728 C14H10O+ 1 194.0726 1.12
195.0802 C14H11O+ 1 195.0804 -1.23
198.1272 C14H16N+ 1 198.1277 -2.63
200.108 C13H14NO+ 1 200.107 4.91
202.0782 C16H10+ 1 202.0777 2.6
202.1226 C13H16NO+ 1 202.1226 -0.13
203.0852 C16H11+ 2 203.0855 -1.77
204.093 C16H12+ 2 204.0934 -1.76
205.1009 C16H13+ 2 205.1012 -1.54
207.0802 C15H11O+ 2 207.0804 -1.12
207.1169 C16H15+ 2 207.1168 0.39
209.0957 C15H13O+ 2 209.0961 -1.92
210.128 C15H16N+ 1 210.1277 1.26
215.0846 C2H17NO10+ 2 215.0847 -0.41
216.1388 C14H18NO+ 1 216.1383 2.16
218.1546 C14H20NO+ 1 218.1539 2.83
219.0803 C16H11O+ 2 219.0804 -0.55
220.0885 C16H12O+ 2 220.0883 0.98
221.0959 C16H13O+ 2 221.0961 -0.82
222.1276 C16H16N+ 1 222.1277 -0.5
225.091 C15H13O2+ 1 225.091 -0.03
233.096 C17H13O+ 2 233.0961 -0.47
234.1271 C17H16N+ 1 234.1277 -2.77
237.0903 C16H13O2+ 1 237.091 -3.12
250.1226 C17H16NO+ 1 250.1226 -0.21
261.09 C18H13O2+ 1 261.091 -3.71
322.1425 C20H20NO3+ 2 322.1438 -4.01
522.1286 C31H22O8+ 1 522.1309 -4.44
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
71.049 2547.4 13
75.0441 1739.4 9
77.0386 14960.1 79
79.0542 2550.2 13
81.0701 1063.3 5
85.0286 1827.2 9
91.0542 8262.4 43
95.0492 2700.2 14
103.0544 1721.3 9
105.0335 187958.3 999
107.0491 3093.9 16
108.0808 5644.7 30
109.0648 2252.5 11
110.0963 1683.2 8
111.0804 3257.2 17
115.0542 2465 13
117.0699 6468.1 34
119.0487 2163.5 11
119.0857 1331.2 7
121.065 1955.4 10
121.0885 1486 7
122.0964 3867 20
124.0762 1485.5 7
128.0622 3223.5 17
129.0699 7207.9 38
131.0855 5701.8 30
132.0804 2013.6 10
133.0283 1707.1 9
134.0964 3573.3 18
135.0441 1539 8
135.0802 1183.2 6
140.1064 1164.3 6
141.0697 4124.4 21
143.0856 1584.2 8
146.0367 1865.5 9
146.0601 1450.2 7
146.0964 4654.3 24
147.0441 2337.8 12
147.0801 1502.6 7
147.1044 2131.1 11
148.112 2908.1 15
152.1069 6504.4 34
153.0699 3932.3 20
155.0854 3935.7 20
157.0655 1354.7 7
158.0965 3821 20
159.0799 1788.6 9
160.0757 2102.3 11
160.1121 5187.8 27
162.0916 3692 19
165.0697 6188.3 32
166.0776 2849 15
167.0855 3786.3 20
171.1044 2397.1 12
172.1121 3624.1 19
174.0914 3828 20
178.0777 5337.2 28
178.1227 4022 21
179.0854 5686.9 30
181.1017 1380.2 7
182.0956 1099.7 5
184.1121 2845.7 15
186.1277 2281.5 12
188.071 2804.6 14
188.1073 1317.4 7
190.0776 3452 18
190.1226 2030.3 10
191.0859 4290.8 22
192.0932 2416.9 12
193.1011 1837.2 9
194.0728 1930.7 10
195.0802 2835.8 15
198.1272 1084.1 5
200.108 1488.5 7
202.0782 2997.6 15
202.1226 7754.1 41
203.0852 3202 17
204.093 1984.8 10
205.1009 3744.4 19
207.0802 2180.5 11
207.1169 1306.9 6
209.0957 1395.8 7
210.128 1714.5 9
215.0846 2888.2 15
216.1388 1922.2 10
218.1546 1806 9
219.0803 1306.2 6
220.0885 1352.5 7
221.0959 1250.9 6
222.1276 2155 11
225.091 1140.8 6
233.096 1668 8
234.1271 1757.6 9
237.0903 1219.7 6
250.1226 1707.7 9
261.09 1321.5 7
322.1425 1098.4 5
522.1286 2609.9 13
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