ACCESSION: MSBNK-NaToxAq-NA003299
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-000i-0229000000-a970263e6de8c2343bc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0697 C6H9+ 1 81.0699 -1.74
  108.081 C7H10N+ 1 108.0808 1.66
  118.0655 C8H8N+ 1 118.0651 2.96
  121.0648 C8H9O+ 1 121.0648 0.13
  122.0605 C7H8NO+ 1 122.06 3.91
  124.0756 C7H10NO+ 1 124.0757 -0.57
  144.0807 C10H10N+ 1 144.0808 -0.29
  156.0809 C11H10N+ 1 156.0808 0.51
  169.0764 C11H9N2+ 1 169.076 2.43
  171.0921 C11H11N2+ 1 171.0917 2.4
  182.0961 C13H12N+ 1 182.0964 -1.82
  184.0758 C12H10NO+ 1 184.0757 0.41
  194.0968 C14H12N+ 1 194.0964 2.03
  196.0759 C13H10NO+ 1 196.0757 1.2
  198.0913 C13H12NO+ 1 198.0913 0.03
  210.0914 C14H12NO+ 1 210.0913 0.21
  220.076 C15H10NO+ 1 220.0757 1.27
  222.0913 C15H12NO+ 1 222.0913 -0.05
  224.1066 C15H14NO+ 1 224.107 -1.76
  234.0916 C16H12NO+ 1 234.0913 1.17
  234.1269 C17H16N+ 1 234.1277 -3.62
  246.0918 C17H12NO+ 1 246.0913 1.93
  248.1067 C17H14NO+ 1 248.107 -1.15
  262.1228 C18H16NO+ 1 262.1226 0.66
  264.1022 C17H14NO2+ 1 264.1019 1.28
  264.1381 C18H18NO+ 1 264.1383 -0.72
  266.1173 C17H16NO2+ 1 266.1176 -1.12
  272.1073 C19H14NO+ 1 272.107 1.05
  274.1226 C19H16NO+ 1 274.1226 -0.06
  290.1177 C19H16NO2+ 1 290.1176 0.42
  292.1327 C19H18NO2+ 1 292.1332 -1.66
  306.1485 C20H20NO2+ 1 306.1489 -1.18
  307.1445 C19H19N2O2+ 1 307.1441 1.18
  335.1756 C21H23N2O2+ 1 335.1754 0.65
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  81.0697 1308.7 3
  108.081 4248.5 12
  118.0655 1104.9 3
  121.0648 2043.2 5
  122.0605 1426.6 4
  124.0756 3292.7 9
  144.0807 5939 17
  156.0809 5163.6 14
  169.0764 1237.2 3
  171.0921 2274.7 6
  182.0961 1191.9 3
  184.0758 62101 178
  194.0968 2792.4 8
  196.0759 2846 8
  198.0913 5635.2 16
  210.0914 2723.6 7
  220.076 6817.3 19
  222.0913 17368.2 50
  224.1066 1119.9 3
  234.0916 4689.2 13
  234.1269 1589.9 4
  246.0918 2805.6 8
  248.1067 3686.5 10
  262.1228 7687.7 22
  264.1022 23497.6 67
  264.1381 1367.5 3
  266.1173 4314.4 12
  272.1073 4051.3 11
  274.1226 3774.8 10
  290.1177 4573.3 13
  292.1327 1809.3 5
  306.1485 3152.8 9
  307.1445 8919.2 25
  335.1756 346893.6 999
//