ACCESSION: MSBNK-BAFG-CSL23111017018
RECORD_TITLE: Zoxamide; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.10
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$NAME: Zoxamide
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₆Cl₃NO₂
CH$EXACT_MASS: 335.0247
CH$SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl
CH$IUPAC: InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)
CH$LINK: CAS 156052-68-5
CH$LINK: INCHIKEY SOUGWDPPRBKJEX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 14.13 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 336.032
MS$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$SPLASH: splash10-03dr-9000000000-964f995d6cdccf453c11
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  37.0073 0.6 49
  38.0143 0.5 40
  39.0229 1.1 90
  44.0128 0.5 40
  46.9684 1.6 131
  48.9838 2.5 204
  59.9993 0.4 32
  61.0074 2.6 212
  62.0148 7 573
  63.0228 9.8 802
  71.9749 0.5 40
  72.9838 9.6 786
  82.9449 2.1 171
  86.0146 0.9 73
  87.0232 0.9 73
  88.0302 1.3 106
  89.0385 12.2 999
  96.9842 2.7 221
  98.9994 1.1 90
  106.9442 0.4 32
  122.9983 1.1 90
  132.9608 0.5 40
//