ACCESSION: MSBNK-BAFG-CSL2311096373
RECORD_TITLE: Econazole; 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$NAME: Econazole
CH$COMPOUND_CLASS: Pharmaceutical; Fungicide
CH$FORMULA: C₁₈H₁₅Cl₃N₂O
CH$EXACT_MASS: 380.025
CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1
CH$IUPAC: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
CH$LINK: CAS 27220-47-9
CH$LINK: INCHIKEY LEZWWPYKPKIXLL-UHFFFAOYSA-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 10.056 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 381.0323
MS$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$SPLASH: splash10-000i-9000000000-9fea32fe63d05b110c3c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0416 1.3 11
  64.0354 3.9 34
  65.0422 4.6 41
  69.0489 3.3 29
  72.988 42.7 382
  74.019 2.2 19
  75.0027 4.4 39
  75.0264 3.4 30
  81.0476 6.9 61
  89.0414 111.5 999
  90.0485 27.1 242
  96.9845 1.4 12
  99.001 46.8 419
  102.047 1.6 14
  125.0157 23.4 209
//