ACCESSION: MSBNK-NaToxAq-NA003670
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 90%; 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 90% (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-0920000000-10782facb7ad2b294d05
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.92
68.0493 C4H6N+ 1 68.0495 -1.99
79.0542 C6H7+ 1 79.0542 -0.06
81.0699 C6H9+ 1 81.0699 0.88
91.0542 C7H7+ 1 91.0542 -0.21
93.0571 C6H7N+ 1 93.0573 -2.67
93.0698 C7H9+ 1 93.0699 -0.81
94.0652 C6H8N+ 1 94.0651 0.35
95.0496 C6H7O+ 1 95.0491 4.9
95.086 C7H11+ 1 95.0855 4.73
96.0807 C6H10N+ 1 96.0808 -0.37
105.0699 C8H9+ 1 105.0699 0.34
106.0651 C7H8N+ 1 106.0651 -0.49
108.0809 C7H10N+ 1 108.0808 1.23
117.07 C9H9+ 1 117.0699 0.71
118.0651 C8H8N+ 1 118.0651 -0.03
120.0803 C8H10N+ 1 120.0808 -4.02
121.0647 C8H9O+ 1 121.0648 -0.78
122.0601 C7H8NO+ 1 122.06 0.64
124.076 C7H10NO+ 1 124.0757 2.24
128.0622 C10H8+ 1 128.0621 1.14
129.0699 C10H9+ 1 129.0699 -0.05
130.065 C9H8N+ 1 130.0651 -0.61
132.0441 C8H6NO+ 1 132.0444 -1.91
132.081 C9H10N+ 1 132.0808 1.49
142.0653 C10H8N+ 1 142.0651 1.03
143.0726 C10H9N+ 1 143.073 -2.39
144.0808 C10H10N+ 1 144.0808 -0.06
154.0654 C11H8N+ 1 154.0651 1.54
155.0725 C11H9N+ 1 155.073 -3.2
156.0808 C11H10N+ 1 156.0808 0.24
166.0651 C12H8N+ 1 166.0651 0.07
167.0731 C12H9N+ 1 167.073 0.97
168.0807 C12H10N+ 1 168.0808 -0.58
169.0762 C11H9N2+ 1 169.076 0.79
170.0598 C11H8NO+ 1 170.06 -1.34
170.0963 C12H12N+ 1 170.0964 -0.76
171.0915 C11H11N2+ 1 171.0917 -0.74
180.0807 C13H10N+ 1 180.0808 -0.33
181.0885 C13H11N+ 1 181.0886 -0.33
182.0964 C13H12N+ 1 182.0964 -0.33
183.0678 C12H9NO+ 1 183.0679 -0.54
184.0757 C12H10NO+ 1 184.0757 -0.21
191.0728 C14H9N+ 1 191.073 -1
192.0807 C14H10N+ 1 192.0808 -0.45
193.0882 C14H11N+ 1 193.0886 -2.11
194.0599 C13H8NO+ 1 194.06 -0.64
194.0964 C14H12N+ 1 194.0964 0.1
196.0755 C13H10NO+ 1 196.0757 -0.72
198.0912 C13H12NO+ 1 198.0913 -0.57
204.0805 C15H10N+ 1 204.0808 -1.17
205.0888 C15H11N+ 1 205.0886 1.21
206.0962 C15H12N+ 1 206.0964 -1.25
207.1044 C15H13N+ 1 207.1043 0.66
208.1121 C15H14N+ 1 208.1121 -0.01
210.0906 C14H12NO+ 1 210.0913 -3.54
217.0886 C16H11N+ 1 217.0886 -0.01
218.0963 C16H12N+ 1 218.0964 -0.5
219.104 C16H13N+ 1 219.1043 -0.92
220.0756 C15H10NO+ 1 220.0757 -0.47
220.1122 C16H14N+ 1 220.1121 0.46
221.0836 C15H11NO+ 1 221.0835 0.49
222.0913 C15H12NO+ 1 222.0913 -0.34
222.1282 C16H16N+ 1 222.1277 2.09
230.0959 C17H12N+ 1 230.0964 -2.33
231.1037 C17H13N+ 1 231.1043 -2.59
232.1125 C17H14N+ 1 232.1121 1.83
234.0912 C16H12NO+ 1 234.0913 -0.5
234.1278 C17H16N+ 1 234.1277 0.37
246.0909 C17H12NO+ 1 246.0913 -1.67
246.1282 C18H16N+ 1 246.1277 2.02
248.1071 C17H14NO+ 1 248.107 0.32
262.1218 C18H16NO+ 1 262.1226 -3.21
264.1021 C17H14NO2+ 1 264.1019 0.9
272.1063 C19H14NO+ 1 272.107 -2.49
335.1755 C21H23N2O2+ 1 335.1754 0.17
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
67.0542 1805.7 24
68.0493 1117.7 14
79.0542 5226.4 70
81.0699 5238.2 70
91.0542 5627.3 75
93.0571 2569.8 34
93.0698 3108.1 41
94.0652 2765.5 37
95.0496 1057.6 14
95.086 1465.9 19
96.0807 2828.6 37
105.0699 3146.9 42
106.0651 5498 73
108.0809 5397.4 72
117.07 1454.7 19
118.0651 2503.4 33
120.0803 1034.6 13
121.0647 2508.7 33
122.0601 2803.4 37
124.076 2665.6 35
128.0622 1484.9 19
129.0699 17966 240
130.065 8210.4 109
132.0441 1778.3 23
132.081 1492.5 19
142.0653 2566.7 34
143.0726 1285.9 17
144.0808 18740.4 251
154.0654 4380.3 58
155.0725 2183.6 29
156.0808 74568.2 999
166.0651 4321.7 57
167.0731 4629.9 62
168.0807 10030.3 134
169.0762 2772.7 37
170.0598 1957.2 26
170.0963 5810.3 77
171.0915 4221 56
180.0807 5249.4 70
181.0885 2689.8 36
182.0964 5237.2 70
183.0678 2066.2 27
184.0757 72042.6 965
191.0728 1133.9 15
192.0807 2312.7 30
193.0882 2500 33
194.0599 1985.9 26
194.0964 14476.1 193
196.0755 4528.9 60
198.0912 5848 78
204.0805 4291.7 57
205.0888 4013 53
206.0962 5149.6 68
207.1044 1551 20
208.1121 2026 27
210.0906 2088.8 27
217.0886 4576.3 61
218.0963 7350.8 98
219.104 2218.8 29
220.0756 10389.7 139
220.1122 6708.9 89
221.0836 2579.7 34
222.0913 11529.3 154
222.1282 1346.5 18
230.0959 2180.8 29
231.1037 2137.3 28
232.1125 1772.8 23
234.0912 7402.1 99
234.1278 2544.5 34
246.0909 3414.7 45
246.1282 1675.2 22
248.1071 2624.5 35
262.1218 3250.6 43
264.1021 3537.1 47
272.1063 1802.2 24
335.1755 7449.7 99
//
