ACCESSION: MSBNK-Eawag-EQ00013907
RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-002s-9200000000-1b9e0f0f858a68157380
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 -0.13
  63.023 C5H3+ 1 63.0229 0.43
  65.0386 C5H5+ 1 65.0386 0.81
  66.0465 C5H6+ 1 66.0464 1.23
  72.984 C3H2Cl+ 1 72.984 0.4
  74.9997 C3H4Cl+ 1 74.9996 0.93
  89.0386 C7H5+ 1 89.0386 0.5
  90.0465 C7H6+ 1 90.0464 0.86
  98.9997 C5H4Cl+ 1 98.9996 0.59
  125.0154 C7H6Cl+ 1 125.0153 0.83
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  62.0151 2239111.2 16
  63.023 28203328 207
  65.0386 11043170 81
  66.0465 3965367 29
  72.984 13848230 101
  74.9997 5076488 37
  89.0386 135888208 999
  90.0465 50882368 374
  98.9997 73322464 539
  125.0154 99116768 728
//
