ACCESSION: MSBNK-NaToxAq-NA003388
RECORD_TITLE: Cytisin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-0002-0900000000-b5c304ee52a9be942d5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0541 C6H7+ 1 79.0542 -1.7
  80.0495 C5H6N+ 1 80.0495 -0.16
  82.0652 C5H8N+ 1 82.0651 0.76
  91.0545 C7H7+ 1 91.0542 2.64
  103.0543 C8H7+ 1 103.0542 0.41
  104.0494 C7H6N+ 1 104.0495 -0.44
  106.0652 C7H8N+ 1 106.0651 0.8
  117.0698 C9H9+ 1 117.0699 -0.72
  118.065 C8H8N+ 1 118.0651 -1.39
  120.0809 C8H10N+ 1 120.0808 1
  122.0603 C7H8NO+ 1 122.06 2.14
  130.0651 C9H8N+ 1 130.0651 -0.25
  133.0522 C8H7NO+ 1 133.0522 0.17
  134.06 C8H8NO+ 1 134.06 -0.05
  144.081 C10H10N+ 1 144.0808 1.22
  146.0601 C9H8NO+ 1 146.06 0.3
  147.068 C9H9NO+ 1 147.0679 1.12
  148.0757 C9H10NO+ 1 148.0757 -0.03
  162.0912 C10H12NO+ 1 162.0913 -0.88
  191.1175 C11H15N2O+ 1 191.1179 -1.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  79.0541 1376.1 30
  80.0495 2578.3 56
  82.0652 3799.4 83
  91.0545 1277.8 28
  103.0543 2386.2 52
  104.0494 2254.2 49
  106.0652 3637.9 79
  117.0698 2419.1 53
  118.065 1249.6 27
  120.0809 4354.1 95
  122.0603 1841.9 40
  130.0651 1866.9 40
  133.0522 11050 242
  134.06 8822.6 193
  144.081 1868.3 41
  146.0601 6110.8 134
  147.068 5181.6 113
  148.0757 45504.6 999
  162.0912 4808.1 105
  191.1175 3776.7 82
//