ACCESSION: MSBNK-BAFG-CSL23111015215
RECORD_TITLE: Chlorotoluron; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ik9-9000000000-0482ea8c671a59a94d4a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  30.0336 0.6 239
  37.0078 0.5 199
  38.0159 0.4 159
  39.0236 0.6 239
  46.9693 0.5 199
  48.9849 0.4 159
  49.0075 0.8 319
  50.0156 2.3 919
  51.0238 2.5 999
  56.0132 0.8 319
  61.0069 1.3 519
  62.0151 1.9 759
  63.0235 1.7 679
  72.0437 0.5 199
  72.9841 1 399
  74.0145 0.7 279
  77.0383 0.5 199
  89.0404 0.6 239
//