ACCESSION: MSBNK-BAFG-CSL23111015208
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; 100 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$NAME: Chlorotoluron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₁₃ClN₂O
CH$EXACT_MASS: 212.0716
CH$SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
CH$LINK: CAS 15545-48-9
CH$LINK: INCHIKEY JXCGFZXSOMJFOA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 9.778 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789
MS$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$SPLASH: splash10-0w90-9000000000-02df6de03313ddfafb83
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  30.0351 0.6 230
  39.0233 0.7 268
  42.0338 0.7 268
  46.0658 0.5 192
  48.9851 0.4 153
  50.0157 2.1 806
  51.023 2.6 999
  56.0137 1.8 691
  61.0075 0.5 192
  62.0153 1.8 691
  63.0231 2.4 922
  72.0447 1.1 422
  72.984 1.3 499
  77.0393 1.3 499
  78.0333 0.4 153
  89.0405 1 384
  104.0505 0.4 153
//