ACCESSION: MSBNK-BAFG-CSL2311094734
RECORD_TITLE: Terbinafine; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: Terbinafine
CH$COMPOUND_CLASS: Pharmaceutical; Fungicide
CH$FORMULA: C₂₁H₂₅N
CH$EXACT_MASS: 291.1987
CH$SMILES: CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
CH$LINK: CAS 91161-71-6
CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.655 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 292.206
MS$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$SPLASH: splash10-014i-9800000000-b8d04de23fd0596d89b8
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0434 91.7 281
  74.0181 14.5 44
  75.0255 11.9 36
  76.0331 8.3 25
  77.0415 43.9 134
  78.0485 3.5 10
  79.0558 3.5 10
  86.0168 7.3 22
  87.0242 12.3 37
  88.0322 4.3 13
  89.0409 161.6 496
  91.0555 42 129
  102.0466 9.5 29
  113.0385 10.3 31
  114.0456 8.3 25
  115.0547 325.2 999
  139.054 35.3 108
  141.0691 3.4 10
//