ACCESSION: MSBNK-Athens_Univ-AU254802
RECORD_TITLE: Clomazone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2548

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$EXACT_MASS: 239.0713064
CH$SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.954 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 240.0782
MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0900000000-ce80f349e8db762d8a2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0146 C7H6Cl+ 1 125.0153 -5.01
  126.0178 C6[13]CH6Cl+ 1 126.0192 -11.06
  127.0116 C7H6[37]Cl+ 1 127.0129 -9.69
  128.0146 C8H2NO+ 1 128.0131 11.97
  128.0693 C6H10NO2+ 1 128.0706 -9.96
  240.0778 C12H15ClNO2+ 1 240.0786 -3.18
  241.0809 C11[13]CH15ClNO2+ 1 241.0825 -6.57
  242.0749 C12H15[37]ClNO2+ 1 242.0762 -5.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  125.0146 536404 999
  126.0178 38344 71
  127.0116 168520 313
  128.0146 8652 16
  128.0693 2912 5
  240.0778 45160 84
  241.0809 6796 12
  242.0749 18636 34
//