ACCESSION: MSBNK-BAFG-CSL2311093231
RECORD_TITLE: Chloroxuron; LC-ESI-QTOF; MS2; 150 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$NAME: Chloroxuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₅H₁₅ClN₂O₂
CH$EXACT_MASS: 290.0822
CH$SMILES: CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
CH$LINK: CAS 1982-47-4
CH$LINK: INCHIKEY IVUXTESCPZUGJC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 12.103 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895
MS$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$SPLASH: splash10-00di-9000000000-30bc7f6c10d13b4979eb
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.042 0.6 29
  44.0582 0.8 38
  51.0279 2.2 107
  56.0179 4.4 214
  72.0475 14.5 706
  72.9852 0.9 43
  73.0093 2.6 126
  74.0185 20.5 999
  75.0263 4.9 238
  76.0321 0.4 19
  77.0401 0.5 24
  80.0541 0.5 24
  84.9866 1.2 58
  86.0189 1.2 58
  87.0247 1.1 53
  88.0325 0.7 34
  89.0407 0.8 38
  98.0146 0.6 29
  102.0484 0.6 29
  113.0384 1.1 53
  126.0491 0.5 24
  139.0545 0.6 29
//