ACCESSION: MSBNK-BAFG-CSL2311107928
RECORD_TITLE: N-desmethylterbinafine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 9.089 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$SPLASH: splash10-014r-9500000000-69dab3e11a6191df3e8a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  60.004 0.7 12
  65.0435 29.2 509
  74.0171 6.1 106
  75.0251 3.9 68
  76.0329 2.3 40
  77.0408 11.6 202
  78.0505 1.4 24
  79.0569 0.9 15
  85.011 0.9 15
  86.0165 3.4 59
  87.0242 4.8 83
  88.0326 2.1 36
  89.0406 45.9 801
  89.0782 0.7 12
  91.0559 9 157
  98.0144 1 17
  102.0466 2.3 40
  113.0389 3.5 61
  114.0459 3.2 55
  115.0547 57.2 999
  126.0475 0.8 13
  137.0374 0.6 10
  138.0469 1.5 26
  139.0537 9.3 162
//