ACCESSION: MSBNK-NaToxAq-NA003622
RECORD_TITLE: Aconitin; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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-2900000000-109e0157792d1ace32a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.41
79.0542 C6H7+ 1 79.0542 -0.06
80.0496 C5H6N+ 1 80.0495 1.27
91.0542 C7H7+ 1 91.0542 0.21
95.0491 C6H7O+ 1 95.0491 -0.72
105.0335 C7H5O+ 1 105.0335 0.21
106.0654 C7H8N+ 1 106.0651 2.89
107.0489 C7H7O+ 1 107.0491 -2.63
108.0809 C7H10N+ 1 108.0808 1.3
115.0542 C9H7+ 1 115.0542 -0.35
117.0572 C8H7N+ 1 117.0573 -0.63
117.0699 C9H9+ 1 117.0699 -0.2
118.0649 C8H8N+ 1 118.0651 -1.59
121.0648 C8H9O+ 1 121.0648 -0.33
122.0968 C8H12N+ 1 122.0964 3.19
128.0622 C10H8+ 1 128.0621 0.78
129.0699 C10H9+ 1 129.0699 0.54
130.0652 C9H8N+ 1 130.0651 0.21
132.0812 C9H10N+ 1 132.0808 2.88
134.0966 C9H12N+ 1 134.0964 1.13
141.0698 C11H9+ 1 141.0699 -0.49
144.0568 C10H8O+ 1 144.057 -1.18
144.0806 C10H10N+ 1 144.0808 -0.9
145.0647 C10H9O+ 1 145.0648 -0.97
146.0597 C9H8NO+ 1 146.06 -2.2
146.0959 C10H12N+ 1 146.0964 -3.31
147.0441 C9H7O2+ 1 147.0441 0.12
147.1038 C10H13N+ 1 147.1043 -2.88
148.1119 C10H14N+ 1 148.1121 -1.01
152.0619 C12H8+ 1 152.0621 -1.05
152.1066 C9H14NO+ 1 152.107 -2.67
153.0694 C12H9+ 1 153.0699 -2.94
154.0779 C12H10+ 1 154.0777 1.23
155.0855 C12H11+ 1 155.0855 -0.46
156.0807 C11H10N+ 1 156.0808 -0.64
158.0966 C11H12N+ 1 158.0964 0.8
160.1125 C11H14N+ 1 160.1121 2.4
165.0698 C13H9+ 1 165.0699 -0.68
166.0777 C13H10+ 1 166.0777 0.05
167.0857 C13H11+ 1 167.0855 0.77
172.112 C12H14N+ 1 172.1121 -0.58
178.0778 C14H10+ 1 178.0777 0.6
178.1231 C11H16NO+ 1 178.1226 2.3
179.0854 C14H11+ 1 179.0855 -0.77
182.0973 C13H12N+ 1 182.0964 4.61
184.1119 C13H14N+ 1 184.1121 -1.08
189.0697 C15H9+ 2 189.0699 -0.7
190.0776 C15H10+ 2 190.0777 -0.62
191.086 C15H11+ 1 191.0855 2.34
202.0775 C16H10+ 2 202.0777 -1.18
202.1224 C13H16NO+ 1 202.1226 -0.97
206.0957 C15H12N+ 1 206.0964 -3.32
222.1269 C16H16N+ 1 222.1277 -3.88
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
77.0386 32343 473
79.0542 2773.6 40
80.0496 1086.4 15
91.0542 7738.1 113
95.0491 3548.3 51
105.0335 68228.2 999
106.0654 1762.4 25
107.0489 1249.8 18
108.0809 2728.1 39
115.0542 4697.6 68
117.0572 1549.9 22
117.0699 2538.1 37
118.0649 1416.7 20
121.0648 1118.7 16
122.0968 1377.4 20
128.0622 5117.8 74
129.0699 4556.1 66
130.0652 1959.3 28
132.0812 1502.9 22
134.0966 1770.2 25
141.0698 3898.3 57
144.0568 1257.9 18
144.0806 1199.5 17
145.0647 1426.6 20
146.0597 1145.6 16
146.0959 1724 25
147.0441 1575.8 23
147.1038 1408.2 20
148.1119 1069.6 15
152.0619 2338.7 34
152.1066 2695.3 39
153.0694 3251.6 47
154.0779 1980.9 29
155.0855 1974.3 28
156.0807 1443.1 21
158.0966 3713.2 54
160.1125 2394.9 35
165.0698 7447.5 109
166.0777 2122.5 31
167.0857 1791.4 26
172.112 1593.3 23
178.0778 5953.4 87
178.1231 1265.9 18
179.0854 3104.6 45
182.0973 1265.9 18
184.1119 2345.3 34
189.0697 3517 51
190.0776 2280.9 33
191.086 3274.5 47
202.0775 2317.4 33
202.1224 1129 16
206.0957 1031.1 15
222.1269 1505.7 22
//
