ACCESSION: MSBNK-NaToxAq-NA003303
RECORD_TITLE: (-)-Strychnine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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$SPLASH: splash10-001i-0931000000-58e334ec9df90b1016d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.36
  81.0698 C6H9+ 1 81.0699 -0.8
  91.0543 C7H7+ 1 91.0542 0.54
  93.0699 C7H9+ 1 93.0699 -0.08
  94.0651 C6H8N+ 1 94.0651 0.25
  95.0491 C6H7O+ 1 95.0491 -0.83
  96.0807 C6H10N+ 1 96.0808 -0.96
  105.0699 C8H9+ 1 105.0699 -0.01
  106.0651 C7H8N+ 1 106.0651 -0.12
  108.0808 C7H10N+ 1 108.0808 0.03
  118.0654 C8H8N+ 1 118.0651 2.64
  121.0647 C8H9O+ 1 121.0648 -0.69
  122.0599 C7H8NO+ 1 122.06 -0.9
  124.0758 C7H10NO+ 1 124.0757 0.78
  129.0699 C10H9+ 1 129.0699 -0.17
  130.0649 C9H8N+ 1 130.0651 -2.02
  144.0807 C10H10N+ 1 144.0808 -0.4
  154.0652 C11H8N+ 1 154.0651 0.73
  156.0807 C11H10N+ 1 156.0808 -0.18
  167.0729 C12H9N+ 1 167.073 -0.39
  168.0809 C12H10N+ 1 168.0808 0.61
  169.0752 C11H9N2+ 1 169.076 -4.88
  170.0595 C11H8NO+ 1 170.06 -3.02
  170.0964 C12H12N+ 1 170.0964 -0.2
  171.0916 C11H11N2+ 1 171.0917 -0.63
  180.0805 C13H10N+ 1 180.0808 -1.35
  182.0962 C13H12N+ 1 182.0964 -0.98
  183.0679 C12H9NO+ 1 183.0679 0.32
  184.0756 C12H10NO+ 1 184.0757 -0.33
  194.0599 C13H8NO+ 1 194.06 -0.52
  194.0963 C14H12N+ 1 194.0964 -0.41
  196.0755 C13H10NO+ 1 196.0757 -0.9
  198.0912 C13H12NO+ 1 198.0913 -0.59
  200.0711 C12H10NO2+ 1 200.0706 2.43
  204.0803 C15H10N+ 1 204.0808 -2.5
  206.0962 C15H12N+ 1 206.0964 -1.15
  208.113 C15H14N+ 1 208.1121 4.28
  210.0912 C14H12NO+ 1 210.0913 -0.73
  212.0705 C13H10NO2+ 1 212.0706 -0.62
  217.088 C16H11N+ 1 217.0886 -2.89
  218.0962 C16H12N+ 1 218.0964 -1.2
  219.1044 C16H13N+ 1 219.1043 0.82
  220.0756 C15H10NO+ 1 220.0757 -0.46
  220.1122 C16H14N+ 1 220.1121 0.47
  221.0834 C15H11NO+ 1 221.0835 -0.67
  222.0912 C15H12NO+ 1 222.0913 -0.81
  222.128 C16H16N+ 1 222.1277 1.29
  232.1122 C17H14N+ 1 232.1121 0.36
  234.0915 C16H12NO+ 1 234.0913 0.65
  234.127 C17H16N+ 1 234.1277 -3.1
  236.1432 C17H18N+ 1 236.1434 -0.93
  244.1117 C18H14N+ 1 244.1121 -1.42
  246.0917 C17H12NO+ 1 246.0913 1.62
  248.1071 C17H14NO+ 1 248.107 0.39
  250.1223 C17H16NO+ 1 250.1226 -1.24
  260.1081 C18H14NO+ 1 260.107 4.28
  261.1155 C18H15NO+ 1 261.1148 2.58
  262.1227 C18H16NO+ 1 262.1226 0.19
  264.1018 C17H14NO2+ 1 264.1019 -0.57
  266.1167 C17H16NO2+ 1 266.1176 -3.07
  272.1069 C19H14NO+ 1 272.107 -0.19
  274.1222 C19H16NO+ 1 274.1226 -1.51
  290.1179 C19H16NO2+ 1 290.1176 1.16
  307.1442 C19H19N2O2+ 1 307.1441 0.29
  335.1753 C21H23N2O2+ 1 335.1754 -0.17
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  79.0542 3201.2 30
  81.0698 4609 44
  91.0543 3975.6 38
  93.0699 5039.3 48
  94.0651 1986.7 19
  95.0491 2799.9 26
  96.0807 1836.2 17
  105.0699 2785.8 26
  106.0651 3498.4 33
  108.0808 7066 67
  118.0654 2540.5 24
  121.0647 2887.6 27
  122.0599 3815.8 36
  124.0758 4604.1 44
  129.0699 5743.3 55
  130.0649 5418.2 51
  144.0807 15770.2 151
  154.0652 2760.1 26
  156.0807 50021.2 479
  167.0729 1932.9 18
  168.0809 7720.6 73
  169.0752 1421.7 13
  170.0595 1308.1 12
  170.0964 3915.1 37
  171.0916 5253 50
  180.0805 2740.1 26
  182.0962 4226.7 40
  183.0679 2007.9 19
  184.0756 104279.7 999
  194.0599 3234.9 30
  194.0963 12574.7 120
  196.0755 5280.8 50
  198.0912 8808.8 84
  200.0711 1365.5 13
  204.0803 3368.8 32
  206.0962 3645.7 34
  208.113 1510.3 14
  210.0912 3077.4 29
  212.0705 1074.4 10
  217.088 2793.2 26
  218.0962 4183.4 40
  219.1044 1770.8 16
  220.0756 9934.1 95
  220.1122 6011.3 57
  221.0834 2470.8 23
  222.0912 19773.5 189
  222.128 2199.9 21
  232.1122 1836.4 17
  234.0915 6615.8 63
  234.127 1793.4 17
  236.1432 1495.5 14
  244.1117 2284.9 21
  246.0917 3409.9 32
  248.1071 4968.7 47
  250.1223 1436.1 13
  260.1081 2006.9 19
  261.1155 1361 13
  262.1227 7022 67
  264.1018 10559.9 101
  266.1167 2342.6 22
  272.1069 4048.2 38
  274.1222 2727.2 26
  290.1179 1500.3 14
  307.1442 3038.6 29
  335.1753 40405.3 387
//