ACCESSION: MSBNK-BAFG-CSL2311107932
RECORD_TITLE: N-desmethylterbinafine; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: N-desmethylterbinafine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₂₀H₂₃N
CH$EXACT_MASS: 277.183
CH$SMILES: CC(C)(C)C#C/C=C/CNCc1cccc2ccccc12
CH$IUPAC: InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+
CH$LINK: CAS 99473-11-7
CH$LINK: INCHIKEY IZJZLXQHMWUCIC-XBXARRHUSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.089 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00kr-9200000000-17044078477780dc0ffd
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  52.0356 0.6 28
  60.0048 1.4 66
  65.0437 15.3 731
  73.0129 1.1 52
  74.0187 8.6 411
  75.0252 4.4 210
  76.0343 1.8 86
  77.0408 5.1 243
  78.0485 0.6 28
  85.0107 1.8 86
  86.0162 5.2 248
  87.0241 5 238
  88.0319 1.7 81
  89.0405 20.9 999
  89.087 0.5 23
  91.056 3.2 152
  98.0148 1.2 57
  102.0471 1 47
  113.0378 2.9 138
  114.0459 1.1 52
  115.0539 12.4 592
  138.0467 0.4 19
  139.0546 3.5 167
//