ACCESSION: MSBNK-Eawag-EQ00013909
RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 139
CH$NAME: Clomazone
CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H14ClNO2
CH$EXACT_MASS: 239.0713064
CH$SMILES: CC1(C)CON(CC2=C(Cl)C=CC=C2)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$LINK: CHEMSPIDER 49469
AC$INSTRUMENT: Q Exactive Plus
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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.307 min
MS$FOCUSED_ION: BASE_PEAK 240.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 831342266.19
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-01w0-9000000000-ebdf8407f84c34ee570b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0073 C5H+ 1 61.0073 0.86
  62.0152 C5H2+ 1 62.0151 0.91
  63.023 C5H3+ 1 63.0229 0.91
  64.0308 C5H4+ 1 64.0308 0.51
  65.0387 C5H5+ 1 65.0386 1.51
  72.984 C3H2Cl+ 1 72.984 0.92
  74.9996 C3H4Cl+ 1 74.9996 -0.5
  89.0387 C7H5+ 1 89.0386 0.93
  90.0466 C7H6+ 1 90.0464 1.71
  96.9842 C5H2Cl+ 1 96.984 2.32
  98.9997 C5H4Cl+ 1 98.9996 0.98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.0073 2358850.5 39
  62.0152 11278241 190
  63.023 45979624 778
  64.0308 3349926.2 56
  65.0387 4049726.2 68
  72.984 35629732 603
  74.9996 2387766.5 40
  89.0387 58996532 999
  90.0466 8871214 150
  96.9842 1538579.5 26
  98.9997 16024855 271
//
