ACCESSION: MSBNK-BAFG-CSL23111018409
RECORD_TITLE: Clomazone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01p9-9000000000-2b09c429ebaf928ee54f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  37.0058 6 38
  38.0137 7.4 47
  39.0214 21.7 139
  46.9661 3.6 23
  48.9814 8.8 56
  50.0131 3.1 19
  51.0204 2.3 14
  59.9975 3.9 25
  61.0055 15.8 101
  62.0129 30.8 198
  63.0208 82.1 528
  64.0281 9 57
  65.0367 8 51
  72.9817 73.8 475
  74.0131 2.6 16
  74.9972 3.9 25
  75.0209 2.4 15
  89.0364 155.1 999
  90.044 23.8 153
  96.9812 3.4 21
  98.9972 41.3 266
  125.0131 5.6 36
//