ACCESSION: MSBNK-NaToxAq-NA003673
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0a7l-1910000000-9f8a22673e79c7e63b42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.41
  79.0543 C6H7+ 1 79.0542 1.29
  80.0495 C5H6N+ 1 80.0495 -0.26
  81.0699 C6H9+ 1 81.0699 0.32
  91.0542 C7H7+ 1 91.0542 -0.04
  93.0574 C6H7N+ 1 93.0573 1.02
  93.0699 C7H9+ 1 93.0699 -0.16
  94.0652 C6H8N+ 1 94.0651 0.84
  105.0446 C6H5N2+ 1 105.0447 -0.91
  105.07 C8H9+ 1 105.0699 1.43
  106.0651 C7H8N+ 1 106.0651 -0.27
  108.0809 C7H10N+ 1 108.0808 0.81
  115.0542 C9H7+ 1 115.0542 0.18
  117.0698 C9H9+ 1 117.0699 -0.98
  118.0648 C8H8N+ 1 118.0651 -2.56
  120.0804 C8H10N+ 1 120.0808 -3.32
  121.0647 C8H9O+ 1 121.0648 -0.52
  128.0622 C10H8+ 1 128.0621 1.5
  129.0699 C10H9+ 1 129.0699 0.19
  130.0652 C9H8N+ 1 130.0651 0.21
  132.0802 C9H10N+ 1 132.0808 -4.4
  142.0648 C10H8N+ 1 142.0651 -2.3
  143.073 C10H9N+ 1 143.073 0.48
  144.0809 C10H10N+ 1 144.0808 0.69
  154.0653 C11H8N+ 1 154.0651 0.95
  155.0606 C10H7N2+ 1 155.0604 1.25
  155.0729 C11H9N+ 1 155.073 -0.05
  156.0808 C11H10N+ 1 156.0808 0.34
  166.0653 C12H8N+ 1 166.0651 0.9
  167.0731 C12H9N+ 1 167.073 0.88
  168.0809 C12H10N+ 1 168.0808 0.51
  169.0765 C11H9N2+ 1 169.076 2.6
  170.0598 C11H8NO+ 1 170.06 -1.61
  170.0962 C12H12N+ 1 170.0964 -1.57
  171.0921 C11H11N2+ 1 171.0917 2.29
  180.0809 C13H10N+ 1 180.0808 0.43
  181.089 C13H11N+ 1 181.0886 1.94
  182.0963 C13H12N+ 1 182.0964 -0.42
  183.0676 C12H9NO+ 1 183.0679 -1.71
  184.0756 C12H10NO+ 1 184.0757 -0.29
  191.0732 C14H9N+ 1 191.073 1.47
  192.0806 C14H10N+ 1 192.0808 -0.84
  193.0885 C14H11N+ 1 193.0886 -0.53
  194.0606 C13H8NO+ 1 194.06 2.66
  194.0964 C14H12N+ 1 194.0964 0.02
  196.0757 C13H10NO+ 1 196.0757 0.13
  198.0919 C13H12NO+ 1 198.0913 2.89
  204.0809 C15H10N+ 1 204.0808 0.77
  205.0887 C15H11N+ 1 205.0886 0.39
  206.0965 C15H12N+ 1 206.0964 0.3
  207.1046 C15H13N+ 1 207.1043 1.47
  217.0886 C16H11N+ 1 217.0886 -0.01
  218.0964 C16H12N+ 1 218.0964 -0.29
  220.076 C15H10NO+ 1 220.0757 1.26
  220.1114 C16H14N+ 1 220.1121 -2.94
  222.0918 C15H12NO+ 1 222.0913 1.86
  222.1273 C16H16N+ 1 222.1277 -1.96
  230.0969 C17H12N+ 1 230.0964 1.85
  231.1043 C17H13N+ 1 231.1043 0.32
  232.1117 C17H14N+ 1 232.1121 -1.66
  234.0913 C16H12NO+ 1 234.0913 0.02
  244.1128 C18H14N+ 1 244.1121 2.97
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  77.0386 1412.5 21
  79.0543 6520.5 99
  80.0495 1750.8 26
  81.0699 4576.7 69
  91.0542 8841.9 134
  93.0574 5072.5 77
  93.0699 1451.5 22
  94.0652 2292.4 34
  105.0446 1699.5 25
  105.07 1961.6 29
  106.0651 5077.2 77
  108.0809 2348 35
  115.0542 2763.9 41
  117.0698 2711 41
  118.0648 2641.9 40
  120.0804 1513.6 22
  121.0647 1142.7 17
  128.0622 5336.3 81
  129.0699 37438.4 568
  130.0652 9452 143
  132.0802 1392 21
  142.0648 1791.3 27
  143.073 2871.5 43
  144.0809 15016.4 228
  154.0653 6620.2 100
  155.0606 1536.8 23
  155.0729 4284.7 65
  156.0808 65777.3 999
  166.0653 5175.7 78
  167.0731 10035.7 152
  168.0809 11626.3 176
  169.0765 1449.8 22
  170.0598 1672.3 25
  170.0962 4021.7 61
  171.0921 1293.7 19
  180.0809 7759.1 117
  181.089 2796.5 42
  182.0963 3108.5 47
  183.0676 2956.7 44
  184.0756 25875.5 392
  191.0732 3542.7 53
  192.0806 4658.5 70
  193.0885 3962 60
  194.0606 1123.9 17
  194.0964 9617.3 146
  196.0757 2490.8 37
  198.0919 1915.3 29
  204.0809 8059.6 122
  205.0887 5060.2 76
  206.0965 6345.5 96
  207.1046 1877.6 28
  217.0886 7529 114
  218.0964 7505.6 113
  220.076 5596.1 84
  220.1114 4137.6 62
  222.0918 2178.2 33
  222.1273 1233 18
  230.0969 3243.2 49
  231.1043 1437 21
  232.1117 1284 19
  234.0913 2562.4 38
  244.1128 2058.2 31
//