ACCESSION: MSBNK-BAFG-CSL2311094444
RECORD_TITLE: Carboxy terbinafine; LC-ESI-QTOF; MS2; 120 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$NAME: Carboxy terbinafine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₂₁H₂₃NO₂
CH$EXACT_MASS: 321.1729
CH$SMILES: CN(C\C=C\C#CC(C)(C)C(O)=O)Cc1cccc2ccccc12
CH$IUPAC: InChI=1S/C21H23NO2/c1-21(2,20(23)24)14-7-4-8-15-22(3)16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13H,15-16H2,1-3H3,(H,23,24)/b8-4+
CH$LINK: CAS 99473-14-0
CH$LINK: INCHIKEY DSPCPJFHUUUMEV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.447 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 322.1802
MS$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$SPLASH: splash10-014i-3900000000-d60f52d4af76768bdf1a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.0433 13 85
  74.0183 1.7 11
  77.0407 3.2 21
  87.0256 1.6 10
  89.0408 38.7 254
  91.0563 12.5 82
  102.0468 2.6 17
  113.0372 1.9 12
  114.046 2.3 15
  115.0552 152.1 999
  139.0546 11.8 77
  141.0693 8.1 53
//