ACCESSION: MSBNK-BAFG-CSL23111018418
RECORD_TITLE: Clomazone; 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$NAME: Clomazone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₁₄ClNO₂
CH$EXACT_MASS: 239.0713
CH$SMILES: CC1(CON(C1=O)CC2=CC=CC=C2Cl)C
CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
CH$LINK: CAS 81777-89-1
CH$LINK: INCHIKEY KIEDNEWSYUYDSN-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 11.289 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786
MS$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$SPLASH: splash10-03dr-9000000000-1ce88f7bfaa490df3191
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  35.9982 2.4 43
  37.0054 11.6 212
  38.0135 12.1 221
  39.0211 20.7 378
  46.9663 6.6 120
  48.9819 8.3 151
  49.0056 1 18
  50.013 5.4 98
  51.021 2.7 49
  59.9972 4.6 84
  61.0047 22.8 417
  62.013 38.5 704
  63.0207 54.6 999
  64.0288 3 54
  65.0356 1.4 25
  72.9817 35.4 647
  73.0047 0.9 16
  74.0126 5.7 104
  74.9981 0.7 12
  75.02 2.3 42
  85.0034 0.6 10
  86.0128 0.6 10
  89.0358 34.9 638
  90.0429 1 18
  96.98 1.4 25
  98.9974 2.6 47
//