ACCESSION: MSBNK-BAFG-CSL2311094904
RECORD_TITLE: Enilconazole; LC-ESI-QTOF; MS2; 80 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$NAME: Enilconazole
CH$COMPOUND_CLASS: Pharmaceutical; Fungicide
CH$FORMULA: C₁₄H₁₄Cl₂N₂O
CH$EXACT_MASS: 296.0483
CH$SMILES: Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1
CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
CH$LINK: CAS 35554-44-0
CH$LINK: INCHIKEY PZBPKYOVPCNPJY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 8.159 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$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$SPLASH: splash10-01b9-7900000000-3faed6bec8d6d4ac4c87
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  54.0394 0.4 97
  67.044 0.6 146
  69.0475 4.1 999
  69.0701 0.5 121
  72.9845 0.6 146
  75.025 0.6 146
  81.0461 2.5 609
  82.0581 0.4 97
  89.0399 3 730
  99.0006 1.4 341
  101.039 0.7 170
  102.0476 1.1 268
  103.054 0.8 194
  115.0525 2.1 511
  122.9998 4 974
  124.0067 1.5 365
  128.0615 0.8 194
  132.9607 0.7 170
  138.0237 0.5 121
  141.0669 0.8 194
  158.9753 2.9 706
//