ACCESSION: MSBNK-NaToxAq-NA003387
RECORD_TITLE: Cytisin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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$SPLASH: splash10-0002-0900000000-b6a3634806fc4eb8f118
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0544 C6H7+ 1 79.0542 2.45
  80.0495 C5H6N+ 1 80.0495 0.13
  82.0652 C5H8N+ 1 82.0651 0.39
  91.0541 C7H7+ 1 91.0542 -0.88
  103.054 C8H7+ 1 103.0542 -2.25
  104.0496 C7H6N+ 1 104.0495 1.47
  106.0652 C7H8N+ 1 106.0651 1.16
  109.0524 C6H7NO+ 1 109.0522 1.31
  117.0698 C9H9+ 1 117.0699 -0.33
  120.0807 C8H10N+ 1 120.0808 -0.97
  122.06 C7H8NO+ 1 122.06 -0.48
  130.065 C9H8N+ 1 130.0651 -1.31
  133.0523 C8H7NO+ 1 133.0522 0.52
  134.0602 C8H8NO+ 1 134.06 0.86
  134.0962 C9H12N+ 1 134.0964 -1.37
  146.0599 C9H8NO+ 1 146.06 -0.74
  147.0682 C9H9NO+ 1 147.0679 1.95
  148.0757 C9H10NO+ 1 148.0757 0.18
  162.0913 C10H12NO+ 1 162.0913 -0.03
  191.1178 C11H15N2O+ 1 191.1179 -0.45
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.0544 1348.4 22
  80.0495 2394.7 40
  82.0652 2899.5 49
  91.0541 1742.9 29
  103.054 1215.2 20
  104.0496 1662 28
  106.0652 2910.5 49
  109.0524 1446.9 24
  117.0698 2296.4 39
  120.0807 5129.9 87
  122.06 1380.9 23
  130.065 2168.8 36
  133.0523 9865.7 168
  134.0602 9533.8 162
  134.0962 1178.3 20
  146.0599 4886.6 83
  147.0682 3906.6 66
  148.0757 58569.9 999
  162.0913 6478 110
  191.1178 6182 105
//