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MassBank Record: MSBNK-NaToxAq-NA003019

Cytisin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-NaToxAq-NA003019
RECORD_TITLE: Cytisin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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 0.463 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.9511
MS$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$SPLASH: splash10-0005-0900000000-d446b5e0f88b778f4af2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.63
  82.0652 C5H8N+ 1 82.0651 1.07
  133.0519 C8H7NO+ 1 133.0522 -2.48
  134.0598 C8H8NO+ 1 134.06 -1.66
  147.0677 C9H9NO+ 1 147.0679 -1.4
  148.0757 C9H10NO+ 1 148.0757 0.25
  162.0915 C10H12NO+ 1 162.0913 0.99
  191.1179 C11H15N2O+ 1 191.1179 -0.19
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.065 969.3 13
  82.0652 2041.6 27
  133.0519 1279.3 17
  134.0598 1763.2 24
  147.0677 1358 18
  148.0757 73353.2 999
  162.0915 4329.8 58
  191.1179 44803.4 610
//

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