ACCESSION: MSBNK-Eawag-EQ00013908
RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-000i-9000000000-bc3febb92e87adbe3732
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0074 C5H+ 1 61.0073 1.73
  62.0152 C5H2+ 1 62.0151 0.98
  63.023 C5H3+ 1 63.0229 0.61
  64.0308 C5H4+ 1 64.0308 0.63
  65.0386 C5H5+ 1 65.0386 0.69
  66.0465 C5H6+ 1 66.0464 0.88
  72.984 C3H2Cl+ 1 72.984 0.61
  89.0386 C7H5+ 1 89.0386 0.58
  90.0465 C7H6+ 1 90.0464 1.03
  96.9839 C5H2Cl+ 1 96.984 -0.43
  98.9997 C5H4Cl+ 1 98.9996 0.67
  125.0154 C7H6Cl+ 1 125.0153 1.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.0074 1168318.8 10
  62.0152 6692181 62
  63.023 48282544 453
  64.0308 3696365.5 34
  65.0386 9792700 91
  66.0465 2254645 21
  72.984 33596496 315
  89.0386 106359480 999
  90.0465 32492182 305
  96.9839 2331821 21
  98.9997 45747744 429
  125.0154 15910232 149
//
