MassBank Record: MSBNK-BAFG-CSL2311094902
ACCESSION: MSBNK-BAFG-CSL2311094902
RECORD_TITLE: Enilconazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-01c9-9400000000-9f9ace6b9aabfedb95a9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
54.0414 0.7 152
67.0473 0.7 152
69.0477 3.2 694
69.0658 0.5 108
72.9869 1.7 369
75.0273 0.7 152
81.0467 3.4 738
82.0537 0.6 130
89.0399 4.6 999
96.9838 0.5 108
99.0004 1.3 282
101.0386 0.6 130
102.0463 0.7 152
115.0537 1.9 412
122.9995 2.3 499
124.0074 0.8 173
128.0597 1 217
132.9599 1 217
158.977 1.2 260
//