ACCESSION: MSBNK-CASMI_2016-SM843201
RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8432

CH$NAME: Clomazone
CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄ClNO₂
CH$EXACT_MASS: 239.07131
CH$SMILES: CC1(C)CON(Cc2ccccc2Cl)C1=O
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 89493-06-1
CH$LINK: CHEBI 3751
CH$LINK: KEGG C11095
CH$LINK: PUBCHEM CID:54778
CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49469
CH$LINK: COMPTOX DTXSID1032355

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.674 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 240.0783
MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-0920000000-2e27739b5e16f52271cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0385 C7H5+ 1 89.0386 -1.33
  98.9997 C5H4Cl+ 1 98.9996 0.97
  100.0758 C5H10NO+ 1 100.0757 0.66
  114.0548 C5H8NO2+ 1 114.055 -1.61
  125.0153 C7H6Cl+ 1 125.0153 -0.03
  128.0706 C6H10NO2+ 1 128.0706 0.1
  140.0261 C7H7ClN+ 2 140.0262 -0.37
  240.0786 C12H15ClNO2+ 1 240.0786 -0.02
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  89.0385 2657412.2 4
  98.9997 979005.5 1
  100.0758 1634497 2
  114.0548 1133849.8 1
  125.0153 628226624 999
  128.0706 8786010 13
  140.0261 687243.7 1
  240.0786 199515376 317
//