ACCESSION: MSBNK-NaToxAq-NA003671
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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: splash10-0a59-0920000000-1cc1b20fb08b4ea17f12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 0.23
80.0495 C5H6N+ 1 80.0495 0.79
81.0699 C6H9+ 1 81.0699 0.88
91.0543 C7H7+ 1 91.0542 0.55
93.0574 C6H7N+ 1 93.0573 1.18
93.0699 C7H9+ 1 93.0699 0.17
94.065 C6H8N+ 1 94.0651 -1.35
95.0492 C6H7O+ 1 95.0491 0.4
96.0807 C6H10N+ 1 96.0808 -0.45
105.0449 C6H5N2+ 1 105.0447 1.2
105.0702 C8H9+ 1 105.0699 3.1
106.0651 C7H8N+ 1 106.0651 0.16
107.0853 C8H11+ 1 107.0855 -2.22
108.0808 C7H10N+ 1 108.0808 0.52
115.0545 C9H7+ 1 115.0542 2.43
117.0698 C9H9+ 1 117.0699 -0.85
121.0653 C8H9O+ 1 121.0648 4.2
122.06 C7H8NO+ 1 122.06 -0.73
124.0758 C7H10NO+ 1 124.0757 0.52
128.0617 C10H8+ 1 128.0621 -2.68
129.0699 C10H9+ 1 129.0699 0.54
130.0652 C9H8N+ 1 130.0651 0.57
132.0448 C8H6NO+ 1 132.0444 3.29
132.0812 C9H10N+ 1 132.0808 3.45
142.0652 C10H8N+ 1 142.0651 0.39
143.0729 C10H9N+ 1 143.073 -0.47
144.0808 C10H10N+ 1 144.0808 0.37
154.0652 C11H8N+ 1 154.0651 0.35
155.0732 C11H9N+ 1 155.073 1.82
156.0809 C11H10N+ 1 156.0808 0.63
166.0654 C12H8N+ 1 166.0651 1.91
167.0729 C12H9N+ 1 167.073 -0.12
168.0808 C12H10N+ 1 168.0808 0.24
169.0763 C11H9N2+ 1 169.076 1.51
170.0604 C11H8NO+ 1 170.06 2.25
170.0966 C12H12N+ 1 170.0964 0.86
171.0921 C11H11N2+ 1 171.0917 2.29
180.081 C13H10N+ 1 180.0808 1.11
181.0889 C13H11N+ 1 181.0886 1.6
182.0963 C13H12N+ 1 182.0964 -0.84
183.0684 C12H9NO+ 1 183.0679 2.88
184.0758 C12H10NO+ 1 184.0757 0.62
192.0809 C14H10N+ 1 192.0808 0.59
193.0883 C14H11N+ 1 193.0886 -1.4
194.0606 C13H8NO+ 1 194.06 2.9
194.0964 C14H12N+ 1 194.0964 0.02
196.0754 C13H10NO+ 1 196.0757 -1.66
198.091 C13H12NO+ 1 198.0913 -1.65
204.081 C15H10N+ 1 204.0808 0.92
205.0889 C15H11N+ 1 205.0886 1.65
206.0961 C15H12N+ 1 206.0964 -1.77
207.1043 C15H13N+ 1 207.1043 0.37
217.0884 C16H11N+ 1 217.0886 -0.99
218.0963 C16H12N+ 1 218.0964 -0.64
219.1035 C16H13N+ 1 219.1043 -3.29
220.0756 C15H10NO+ 1 220.0757 -0.33
220.1121 C16H14N+ 1 220.1121 0.18
222.0913 C15H12NO+ 1 222.0913 -0.07
230.0969 C17H12N+ 1 230.0964 2.11
231.1047 C17H13N+ 1 231.1043 2.1
232.1127 C17H14N+ 1 232.1121 2.68
234.0913 C16H12NO+ 1 234.0913 -0.05
234.1271 C17H16N+ 1 234.1277 -2.49
244.1128 C18H14N+ 1 244.1121 3.09
246.0917 C17H12NO+ 1 246.0913 1.49
246.1281 C18H16N+ 1 246.1277 1.52
248.1072 C17H14NO+ 1 248.107 0.99
262.1223 C18H16NO+ 1 262.1226 -1.23
272.1072 C19H14NO+ 1 272.107 0.88
335.1764 C21H23N2O2+ 1 335.1754 2.99
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
79.0542 4757.3 62
80.0495 2208 29
81.0699 5580.4 73
91.0543 7041.3 93
93.0574 3456.3 45
93.0699 3598 47
94.065 2092.4 27
95.0492 2040.2 26
96.0807 2059.5 27
105.0449 1576 20
105.0702 3110.8 41
106.0651 3960.7 52
107.0853 1188.2 15
108.0808 3816.4 50
115.0545 1687.9 22
117.0698 1659.2 21
121.0653 2322 30
122.06 1886.6 24
124.0758 1946.3 25
128.0617 1580.6 20
129.0699 24277.3 321
130.0652 6604.5 87
132.0448 2087.5 27
132.0812 1518.6 20
142.0652 1215.2 16
143.0729 2364.8 31
144.0808 16593.5 219
154.0652 5240.2 69
155.0732 2726.5 36
156.0809 75508.4 999
166.0654 4032.9 53
167.0729 6401.1 84
168.0808 10576.4 139
169.0763 2049.4 27
170.0604 2152.4 28
170.0966 6490.9 85
171.0921 2776.7 36
180.081 6239.8 82
181.0889 2988.1 39
182.0963 6427.7 85
183.0684 2436.2 32
184.0758 51106.1 676
192.0809 2889.9 38
193.0883 3375.9 44
194.0606 2318.9 30
194.0964 13940.5 184
196.0754 3631.8 48
198.091 4069.7 53
204.081 5202.1 68
205.0889 4212.5 55
206.0961 6801.9 89
207.1043 1431.3 18
217.0884 5948.7 78
218.0963 7954.3 105
219.1035 2576.8 34
220.0756 8786.4 116
220.1121 5476.7 72
222.0913 6784.2 89
230.0969 2928.5 38
231.1047 2157.1 28
232.1127 3369.5 44
234.0913 5132.6 67
234.1271 2266 29
244.1128 1930.4 25
246.0917 2852.3 37
246.1281 2260 29
248.1072 3271.7 43
262.1223 1537.8 20
272.1072 1795.4 23
335.1764 3398.4 44
//
