ACCESSION: MSBNK-BAFG-CSL2311094912
RECORD_TITLE: Enilconazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4i-2930000000-bcd7c50f0aca2b0525b8
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  69.0477 10.7 291
  81.0474 3.9 106
  81.06 0.5 13
  82.067 0.6 16
  89.0411 0.7 19
  102.0448 0.9 24
  109.0754 4.2 114
  115.0522 0.6 16
  122.9999 1.5 40
  124.0067 0.4 10
  129.0684 0.7 19
  137.0142 0.8 21
  138.0208 0.5 13
  141.0695 2.8 76
  149.0153 0.5 13
  150.0216 0.9 24
  158.9756 36.7 999
  164.0374 0.6 16
  172.9918 9.1 247
  175.0279 0.7 19
  175.0497 0.5 13
  176.0382 8.2 223
  182.9751 0.6 16
  184.992 1.3 35
  186.972 1.1 29
  199.0059 0.8 21
  200.9864 6.3 171
  203.0371 0.4 10
  211.0048 0.7 19
  255.0077 7.8 212
  297.0547 16.7 454
//