ACCESSION: MSBNK-NaToxAq-NA003386
RECORD_TITLE: Cytisin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0002-0900000000-14e98ccd7a180d7a125a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0496 C5H6N+ 1 80.0495 2.03
  82.0651 C5H8N+ 1 82.0651 -0.36
  103.0541 C8H7+ 1 103.0542 -1.14
  104.0495 C7H6N+ 1 104.0495 0.66
  106.0654 C7H8N+ 1 106.0651 2.89
  117.0698 C9H9+ 1 117.0699 -0.65
  120.0807 C8H10N+ 1 120.0808 -0.65
  122.0604 C7H8NO+ 1 122.06 2.83
  133.0521 C8H7NO+ 1 133.0522 -0.63
  134.0601 C8H8NO+ 1 134.06 0.17
  144.0805 C10H10N+ 1 144.0808 -2.07
  146.06 C9H8NO+ 1 146.06 -0.12
  147.068 C9H9NO+ 1 147.0679 0.81
  148.0757 C9H10NO+ 1 148.0757 -0.13
  160.0761 C10H10NO+ 1 160.0757 2.65
  162.0913 C10H12NO+ 1 162.0913 -0.41
  191.1178 C11H15N2O+ 1 191.1179 -0.37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  80.0496 1898.9 26
  82.0651 4936.4 68
  103.0541 1160.8 16
  104.0495 1979.2 27
  106.0654 1565 21
  117.0698 2419.9 33
  120.0807 3884.6 53
  122.0604 1358.6 18
  133.0521 9117.4 125
  134.0601 8715.8 120
  144.0805 2050.8 28
  146.06 3508.3 48
  147.068 5462.3 75
  148.0757 72408.9 999
  160.0761 1794.7 24
  162.0913 8361.6 115
  191.1178 10347.8 142
//