ACCESSION: MSBNK-BAFG-CSL2311096372
RECORD_TITLE: Econazole; 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$NAME: Econazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-002s-9200000000-107df87bcd2798750f31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  48.9876 2.6 18
  64.0355 3.5 24
  65.0429 6 41
  69.0484 3.9 27
  72.9877 36.3 253
  75.0026 6.3 43
  75.0256 1.5 10
  81.0465 6.4 44
  89.0414 143.2 999
  90.0487 47 327
  96.9849 2.1 14
  99.0011 78.5 547
  101.0392 1.7 11
  102.0482 1.9 13
  125.016 75.2 524
//