MassBank Record: MSBNK-BAFG-CSL2311094743
ACCESSION: MSBNK-BAFG-CSL2311094743
RECORD_TITLE: Terbinafine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-0006-2900000000-7db43edd2bbb48cf7b66
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
77.0416 44 50
79.0568 34.3 39
91.0559 65.9 75
93.0719 201.1 230
105.0705 57.7 66
115.0548 52.7 60
121.101 12.8 14
141.0703 873.2 999
150.1274 12.8 14
170.096 38.7 44
179.0848 8.8 10
205.1008 18.6 21
261.1629 10 11
292.2056 13.7 15
//