ACCESSION: MSBNK-LCSB-LU004503
RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 45
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8896
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8895
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 239.0713
CH$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 81777-89-1
CH$LINK: CHEBI 3751
CH$LINK: KEGG C11095
CH$LINK: PUBCHEM CID:54778
CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49469

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.986 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8153020.4375
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 2.99.2

PK$SPLASH: splash10-004i-0900000000-21e60f926abcd863ebb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.07
  72.0444 C3H6NO+ 1 72.0444 -0.56
  73.0648 C4H9O+ 2 73.0648 0.04
  89.0384 C7H5+ 1 89.0386 -1.56
  98.9996 C5H4Cl+ 1 98.9996 -0.22
  100.0757 C5H10NO+ 1 100.0757 0.41
  125.0152 C7H6Cl+ 1 125.0153 -0.14
  128.071 C6H10NO2+ 1 128.0706 2.74
  134.0964 C9H12N+ 1 134.0964 -0.13
  162.0914 C10H12NO+ 1 162.0913 0.43
  240.0785 C12H15ClNO2+ 1 240.0786 -0.39
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0543 8425.1 1
  72.0444 15928.8 2
  73.0648 7982.1 1
  89.0384 18119 2
  98.9996 8465.6 1
  100.0757 11142.4 1
  125.0152 6086792 999
  128.071 14788.7 2
  134.0964 637664.8 104
  162.0914 8448.7 1
  240.0785 33594.3 5
//