ACCESSION: MSBNK-NaToxAq-NA003384
RECORD_TITLE: Cytisin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-0002-0900000000-65af9ec075a8c622a830
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0653 C5H8N+ 1 82.0651 1.69
  120.0808 C8H10N+ 1 120.0808 -0.08
  133.0521 C8H7NO+ 1 133.0522 -0.63
  134.06 C8H8NO+ 1 134.06 0.06
  134.096 C9H12N+ 1 134.0964 -3.08
  146.06 C9H8NO+ 1 146.06 -0.43
  147.0676 C9H9NO+ 1 147.0679 -1.89
  148.0757 C9H10NO+ 1 148.0757 0.28
  160.0755 C10H10NO+ 1 160.0757 -0.97
  162.0914 C10H12NO+ 1 162.0913 0.44
  191.1178 C11H15N2O+ 1 191.1179 -0.21
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  82.0653 4161.9 42
  120.0808 4175.8 42
  133.0521 5625.7 57
  134.06 5272.8 53
  134.096 1412.5 14
  146.06 2502.3 25
  147.0676 1852.6 18
  148.0757 98523.1 999
  160.0755 1254.6 12
  162.0914 8965.5 90
  191.1178 28522.1 289
//