ACCESSION: MSBNK-BAFG-CSL2311107920
RECORD_TITLE: N-desmethylterbinafine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-014r-9400000000-ec290e615a1c3639d55e
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  52.0356 0.4 12
  60.0032 0.7 21
  65.0428 21.9 685
  73.0111 0.6 18
  74.0182 7.2 225
  75.0256 3.6 112
  76.0338 2.8 87
  77.0415 7 219
  78.049 0.9 28
  79.0572 0.8 25
  85.0098 1.1 34
  86.0163 3.7 115
  87.0244 4.6 144
  88.0328 1.4 43
  89.0405 31.9 999
  89.0807 0.8 25
  91.0558 5.3 165
  98.0172 1.3 40
  102.0466 1.8 56
  113.0384 3.1 97
  114.0471 1.8 56
  115.0541 28.8 901
  126.0457 0.8 25
  137.0392 0.8 25
  138.046 0.7 21
  139.0532 5.4 169
//
