MassBank Record: MSBNK-BAFG-CSL2311094909
ACCESSION: MSBNK-BAFG-CSL2311094909
RECORD_TITLE: Enilconazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0avi-5900000000-0fdfc99954468ea71d4a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
67.0447 0.7 75
69.0476 4.3 461
69.06 0.9 96
72.9868 0.6 64
80.054 0.6 64
81.0463 3.9 418
82.0538 0.6 64
89.0403 4.3 461
96.9832 0.5 53
98.9993 1.8 193
99.0187 0.5 53
101.0429 0.9 96
102.0463 1.1 118
103.0522 0.9 96
115.0542 1.9 204
122.9993 6.2 666
124.0077 1.7 182
128.0609 0.8 85
129.0703 0.7 75
132.9621 1 107
137.0139 0.5 53
138.0253 0.7 75
139.0552 0.5 53
141.0688 1.6 171
149.0133 0.9 96
158.9762 9.3 999
//