ACCESSION: MSBNK-NaToxAq-NA003669
RECORD_TITLE: (-)-Strychnine; 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 2322
CH$NAME: (-)-Strychnine
CH$NAME: Strychnine
CH$NAME: (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22N2O2
CH$EXACT_MASS: 334.1681
CH$SMILES: c1ccc2c(c1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5
CH$IUPAC: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-24-9
CH$LINK: CHEBI
28973
CH$LINK: KEGG
C06522
CH$LINK: PUBCHEM
CID:441071
CH$LINK: INCHIKEY
QMGVPVSNSZLJIA-FVWCLLPLSA-N
CH$LINK: CHEMSPIDER
389877
CH$LINK: COMPTOX
DTXSID6023600
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.141 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$FOCUSED_ION: PRECURSOR_M/Z 335.1754
MS$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: splash10-053r-0930000000-5b43a4bf04616ebc2ab1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.01
68.0497 C4H6N+ 1 68.0495 3.95
77.0387 C6H5+ 1 77.0386 2.2
79.0543 C6H7+ 1 79.0542 1.49
81.07 C6H9+ 1 81.0699 1.07
91.0542 C7H7+ 1 91.0542 -0.12
93.0573 C6H7N+ 1 93.0573 -0.13
93.07 C7H9+ 1 93.0699 0.99
94.065 C6H8N+ 1 94.0651 -1.51
95.0492 C6H7O+ 1 95.0491 1.13
95.0854 C7H11+ 1 95.0855 -0.97
96.081 C6H10N+ 1 96.0808 2.17
105.0699 C8H9+ 1 105.0699 0.56
106.0651 C7H8N+ 1 106.0651 -0.27
107.0859 C8H11+ 1 107.0855 3.2
108.0809 C7H10N+ 1 108.0808 0.74
117.0697 C9H9+ 1 117.0699 -1.11
118.0654 C8H8N+ 1 118.0651 2.68
120.0807 C8H10N+ 1 120.0808 -0.84
121.0646 C8H9O+ 1 121.0648 -1.28
122.0601 C7H8NO+ 1 122.06 0.58
124.0757 C7H10NO+ 1 124.0757 -0.22
129.0699 C10H9+ 1 129.0699 0.31
130.0653 C9H8N+ 1 130.0651 1.04
132.0808 C9H10N+ 1 132.0808 0.34
143.0732 C10H9N+ 1 143.073 1.76
144.0809 C10H10N+ 1 144.0808 0.9
154.0651 C11H8N+ 1 154.0651 -0.04
155.073 C11H9N+ 1 155.073 0.35
156.0809 C11H10N+ 1 156.0808 0.73
166.0652 C12H8N+ 1 166.0651 0.62
167.0732 C12H9N+ 1 167.073 1.7
168.0809 C12H10N+ 1 168.0808 0.6
169.0761 C11H9N2+ 1 169.076 0.25
170.0598 C11H8NO+ 1 170.06 -1.25
170.0966 C12H12N+ 1 170.0964 0.77
171.0919 C11H11N2+ 1 171.0917 1.4
180.0808 C13H10N+ 1 180.0808 0.26
181.088 C13H11N+ 1 181.0886 -3.28
182.0965 C13H12N+ 1 182.0964 0.17
183.068 C12H9NO+ 1 183.0679 0.54
184.0758 C12H10NO+ 1 184.0757 0.54
192.0809 C14H10N+ 1 192.0808 0.75
193.0894 C14H11N+ 1 193.0886 4.37
194.0603 C13H8NO+ 1 194.06 1.56
194.0966 C14H12N+ 1 194.0964 1.04
196.0759 C13H10NO+ 1 196.0757 1.22
198.0913 C13H12NO+ 1 198.0913 -0.03
204.0804 C15H10N+ 1 204.0808 -1.99
205.0886 C15H11N+ 1 205.0886 -0.21
206.0962 C15H12N+ 1 206.0964 -0.95
207.105 C15H13N+ 1 207.1043 3.54
208.112 C15H14N+ 1 208.1121 -0.37
210.0907 C14H12NO+ 1 210.0913 -3.03
217.0883 C16H11N+ 1 217.0886 -1.2
218.0967 C16H12N+ 1 218.0964 1.17
219.1048 C16H13N+ 1 219.1043 2.35
220.0758 C15H10NO+ 1 220.0757 0.29
220.1119 C16H14N+ 1 220.1121 -0.79
221.0841 C15H11NO+ 1 221.0835 2.77
222.0913 C15H12NO+ 1 222.0913 -0.34
222.1279 C16H16N+ 1 222.1277 0.86
230.0974 C17H12N+ 1 230.0964 4.37
231.1051 C17H13N+ 1 231.1043 3.62
232.1125 C17H14N+ 1 232.1121 2.02
234.0912 C16H12NO+ 1 234.0913 -0.44
234.1277 C17H16N+ 1 234.1277 -0.15
244.1111 C18H14N+ 1 244.1121 -3.84
246.0911 C17H12NO+ 1 246.0913 -0.8
246.1274 C18H16N+ 1 246.1277 -1.14
248.1075 C17H14NO+ 1 248.107 2.16
262.1225 C18H16NO+ 1 262.1226 -0.65
264.1021 C17H14NO2+ 1 264.1019 0.67
272.1078 C19H14NO+ 1 272.107 3.12
335.1756 C21H23N2O2+ 1 335.1754 0.54
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
67.0543 1162.8 12
68.0497 986.6 10
77.0387 1497.6 16
79.0543 3884.2 42
81.07 4573.5 49
91.0542 5231.7 57
93.0573 1833.4 20
93.07 4035.7 44
94.065 2982.3 32
95.0492 1770.8 19
95.0854 1132.1 12
96.081 2817.8 30
105.0699 2536.9 27
106.0651 5353.8 58
107.0859 1026.2 11
108.0809 7046.7 76
117.0697 1059.6 11
118.0654 1271.4 13
120.0807 1366 14
121.0646 2230.4 24
122.0601 3836.2 41
124.0757 3571.7 38
129.0699 12800.3 139
130.0653 6632.9 72
132.0808 1128.2 12
143.0732 1562.8 17
144.0809 18412.8 200
154.0651 3465 37
155.073 1283.7 14
156.0809 64841.3 707
166.0652 2495.6 27
167.0732 3388.9 36
168.0809 10248 111
169.0761 2663.4 29
170.0598 2173.8 23
170.0966 4411.6 48
171.0919 3135.1 34
180.0808 3764.3 41
181.088 2387.7 26
182.0965 6379.3 69
183.068 2304.1 25
184.0758 91567.7 999
192.0809 1359.9 14
193.0894 1714.8 18
194.0603 2894 31
194.0966 14359.8 156
196.0759 4756.5 51
198.0913 7550.3 82
204.0804 3567.9 38
205.0886 2318.3 25
206.0962 5849.7 63
207.105 1505.9 16
208.112 1512 16
210.0907 1995.4 21
217.0883 3642.7 39
218.0967 4898.1 53
219.1048 2414 26
220.0758 11875.5 129
220.1119 8016.1 87
221.0841 1786 19
222.0913 14859.3 162
222.1279 2872.2 31
230.0974 1790.7 19
231.1051 1575.5 17
232.1125 3042 33
234.0912 8132.7 88
234.1277 2126.1 23
244.1111 2227.1 24
246.0911 3897.6 42
246.1274 2009.1 21
248.1075 4137.9 45
262.1225 5067.4 55
264.1021 6613.8 72
272.1078 2869 31
335.1756 20680.3 225
//
