ACCESSION: MSBNK-NaToxAq-NA003385
RECORD_TITLE: Cytisin; 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 2241

CH$NAME: Cytisin
CH$NAME: Cytisine
CH$NAME: (1R,9S)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄N₂O
CH$EXACT_MASS: 190.1106
CH$SMILES: C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2
CH$IUPAC: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
CH$LINK: CAS 485-35-8
CH$LINK: CHEBI 4055
CH$LINK: PUBCHEM CID:10235
CH$LINK: INCHIKEY ANJTVLIZGCUXLD-DTWKUNHWSA-N
CH$LINK: CHEMSPIDER 9818
CH$LINK: COMPTOX DTXSID00883395

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 0.465 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.9513
MS$FOCUSED_ION: PRECURSOR_M/Z 191.1179
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$SPLASH: splash10-0002-0900000000-2b50d4a9ef6510764927
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0495 C5H6N+ 1 80.0495 0.13
  82.0652 C5H8N+ 1 82.0651 0.76
  106.0651 C7H8N+ 1 106.0651 -0.71
  109.052 C6H7NO+ 1 109.0522 -1.84
  118.0653 C8H8N+ 1 118.0651 1.65
  120.0807 C8H10N+ 1 120.0808 -0.4
  133.0523 C8H7NO+ 1 133.0522 0.63
  134.06 C8H8NO+ 1 134.06 -0.17
  146.0601 C9H8NO+ 1 146.06 0.3
  147.0679 C9H9NO+ 1 147.0679 -0.02
  148.0757 C9H10NO+ 1 148.0757 0.39
  160.0756 C10H10NO+ 1 160.0757 -0.59
  162.0916 C10H12NO+ 1 162.0913 1.85
  191.118 C11H15N2O+ 1 191.1179 0.43
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  80.0495 1564.7 18
  82.0652 4431.4 51
  106.0651 2309.9 26
  109.052 1276.2 14
  118.0653 1097.8 12
  120.0807 3879.1 44
  133.0523 7099.5 82
  134.06 7822.7 90
  146.0601 2865.6 33
  147.0679 4301.1 49
  148.0757 86477.7 999
  160.0756 1376.3 15
  162.0916 8470.9 97
  191.118 16253.3 187
//