ACCESSION: MSBNK-BAFG-CSL2311094454
RECORD_TITLE: Carboxy terbinafine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-014r-8900000000-9256bacb130fb1d80e1b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0289 2.2 31
  65.0428 14.8 211
  74.0181 3.2 45
  75.0249 1.4 20
  75.0343 0.7 10
  76.0331 1.8 25
  77.0408 3.2 45
  86.0163 1.6 22
  87.0242 2.8 40
  88.0348 1.1 15
  89.0404 37 528
  91.056 7.2 102
  98.0161 0.7 10
  102.0478 2.1 30
  113.0375 2.1 30
  114.0468 2.3 32
  115.0548 69.9 999
  139.0537 8.8 125
  141.0707 1 14
//