ACCESSION: MSBNK-NaToxAq-NA003302
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 3.150 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$SPLASH: splash10-001r-0943000000-9ff891539e6df71abee1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.46
  80.0494 C5H6N+ 1 80.0495 -1.12
  81.0699 C6H9+ 1 81.0699 0.24
  91.0542 C7H7+ 1 91.0542 -0.55
  93.0699 C7H9+ 1 93.0699 0
  94.0653 C6H8N+ 1 94.0651 1.71
  95.0491 C6H7O+ 1 95.0491 -0.91
  96.0806 C6H10N+ 1 96.0808 -2.08
  105.07 C8H9+ 1 105.0699 1.08
  106.0651 C7H8N+ 1 106.0651 -0.34
  108.0808 C7H10N+ 1 108.0808 0.46
  118.0652 C8H8N+ 1 118.0651 0.83
  121.0648 C8H9O+ 1 121.0648 0.44
  122.06 C7H8NO+ 1 122.06 -0.72
  124.0757 C7H10NO+ 1 124.0757 0.11
  129.0699 C10H9+ 1 129.0699 0.07
  130.0651 C9H8N+ 1 130.0651 -0.49
  144.0808 C10H10N+ 1 144.0808 0.34
  156.0808 C11H10N+ 1 156.0808 0.22
  167.0722 C12H9N+ 1 167.073 -4.41
  168.0807 C12H10N+ 1 168.0808 -0.57
  169.0763 C11H9N2+ 1 169.076 1.71
  170.0599 C11H8NO+ 1 170.06 -0.78
  170.0963 C12H12N+ 1 170.0964 -1.01
  171.0917 C11H11N2+ 1 171.0917 0.17
  180.0807 C13H10N+ 1 180.0808 -0.16
  182.0966 C13H12N+ 1 182.0964 0.69
  183.0672 C12H9NO+ 1 183.0679 -3.76
  184.0757 C12H10NO+ 1 184.0757 0.16
  194.0609 C13H8NO+ 1 194.06 4.51
  194.0964 C14H12N+ 1 194.0964 -0.33
  196.0757 C13H10NO+ 1 196.0757 -0.2
  198.0914 C13H12NO+ 1 198.0913 0.34
  204.0804 C15H10N+ 1 204.0808 -1.83
  206.0964 C15H12N+ 1 206.0964 0.11
  210.0912 C14H12NO+ 1 210.0913 -0.66
  212.0711 C13H10NO2+ 1 212.0706 2.4
  217.0881 C16H11N+ 1 217.0886 -2.33
  218.0964 C16H12N+ 1 218.0964 0.06
  220.0757 C15H10NO+ 1 220.0757 0.02
  220.1117 C16H14N+ 1 220.1121 -1.54
  222.0914 C15H12NO+ 1 222.0913 0.36
  222.1281 C16H16N+ 1 222.1277 1.56
  224.1061 C15H14NO+ 1 224.107 -3.87
  226.0868 C14H12NO2+ 1 226.0863 2.54
  232.1131 C17H14N+ 1 232.1121 4.37
  234.0915 C16H12NO+ 1 234.0913 0.52
  234.1275 C17H16N+ 1 234.1277 -0.95
  236.1071 C16H14NO+ 1 236.107 0.33
  236.1435 C17H18N+ 1 236.1434 0.36
  244.1122 C18H14N+ 1 244.1121 0.52
  246.0915 C17H12NO+ 1 246.0913 0.81
  246.1284 C18H16N+ 1 246.1277 2.63
  248.1068 C17H14NO+ 1 248.107 -0.78
  262.1227 C18H16NO+ 1 262.1226 0.31
  264.102 C17H14NO2+ 1 264.1019 0.24
  266.1168 C17H16NO2+ 1 266.1176 -2.73
  272.1076 C19H14NO+ 1 272.107 2.17
  274.1235 C19H16NO+ 1 274.1226 3.28
  280.1327 C18H18NO2+ 1 280.1332 -1.82
  290.1175 C19H16NO2+ 1 290.1176 -0.21
  306.1501 C20H20NO2+ 1 306.1489 4.21
  307.1443 C19H19N2O2+ 1 307.1441 0.68
  335.1756 C21H23N2O2+ 1 335.1754 0.47
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  79.0542 2358.3 22
  80.0494 1519.5 14
  81.0699 4062.6 38
  91.0542 3394.3 31
  93.0699 2979 27
  94.0653 1993.7 18
  95.0491 1515.8 14
  96.0806 2292.7 21
  105.07 1577.2 14
  106.0651 3334 31
  108.0808 7375.8 69
  118.0652 1838.8 17
  121.0648 3228 30
  122.06 2941.3 27
  124.0757 3679.9 34
  129.0699 2404 22
  130.0651 3455.2 32
  144.0808 16157.1 151
  156.0808 34086.3 319
  167.0722 1739.6 16
  168.0807 6748.9 63
  169.0763 2049.7 19
  170.0599 1626.8 15
  170.0963 3197.3 29
  171.0917 3922.1 36
  180.0807 3184.5 29
  182.0966 6138.8 57
  183.0672 1331.6 12
  184.0757 106510.2 999
  194.0609 2892.1 27
  194.0964 10963.4 102
  196.0757 6704.7 62
  198.0914 8633.4 80
  204.0804 1819.5 17
  206.0964 3139.2 29
  210.0912 3507.5 32
  212.0711 1261.6 11
  217.0881 1232.5 11
  218.0964 3293.4 30
  220.0757 9280.4 87
  220.1117 6240.8 58
  222.0914 19148.7 179
  222.1281 2753 25
  224.1061 1931.6 18
  226.0868 1075.6 10
  232.1131 1943.6 18
  234.0915 9150.7 85
  234.1275 2118.7 19
  236.1071 2491.1 23
  236.1435 1344.6 12
  244.1122 2967.4 27
  246.0915 3004.4 28
  246.1284 2555.7 23
  248.1068 4155.1 38
  262.1227 8981.8 84
  264.102 15939 149
  266.1168 3233 30
  272.1076 4318.5 40
  274.1235 4016.5 37
  280.1327 1429.9 13
  290.1175 2908 27
  306.1501 2019.6 18
  307.1443 4915.9 46
  335.1756 81783.2 767
//