ACCESSION: MSBNK-LCSB-LU004506
RECORD_TITLE: Clomazone; LC-ESI-QFT; MS2; CE: 90; 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 8803
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8801
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 6916921.1875
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$SPLASH: splash10-004i-3900000000-9882daf57c4fedaa52dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -1.01
  62.015 C5H2+ 1 62.0151 -1.47
  63.0229 C5H3+ 1 63.0229 -1.15
  65.0385 C5H5+ 1 65.0386 -0.61
  66.0464 C5H6+ 1 66.0464 -0.66
  72.0444 C3H6NO+ 1 72.0444 -0.13
  72.9839 C3H2Cl+ 1 72.984 -0.75
  74.9996 C3H4Cl+ 1 74.9996 0.5
  79.0543 C6H7+ 1 79.0542 0.47
  89.0385 C7H5+ 1 89.0386 -0.45
  90.0464 C7H6+ 1 90.0464 -0.17
  91.0542 C7H7+ 1 91.0542 -0.23
  95.0492 C6H7O+ 2 95.0491 0.75
  98.9996 C5H4Cl+ 1 98.9996 -0.3
  105.07 C8H9+ 1 105.0699 1.3
  118.065 C8H8N+ 1 118.0651 -1.18
  119.0731 C8H9N+ 1 119.073 1.17
  125.0152 C7H6Cl+ 1 125.0153 -0.32
  132.0806 C9H10N+ 1 132.0808 -1.33
  134.0964 C9H12N+ 1 134.0964 -0.47
  152.062 C12H8+ 2 152.0621 -0.23
  165.0699 C7H14ClO2+ 1 165.0677 13.31
  166.0778 C7H15ClO2+ 1 166.0755 13.89
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  55.0542 6545.7 1
  62.015 4834.5 1
  63.0229 62033.9 13
  65.0385 41682 8
  66.0464 40564.2 8
  72.0444 42579.3 9
  72.9839 25235.4 5
  74.9996 19132.2 4
  79.0543 15698.1 3
  89.0385 1079359.6 232
  90.0464 284259.2 61
  91.0542 122316 26
  95.0492 4925.8 1
  98.9996 513743.4 110
  105.07 4731.9 1
  118.065 56043 12
  119.0731 17940.5 3
  125.0152 4644673 999
  132.0806 7092.1 1
  134.0964 439668 94
  152.062 131484.6 28
  165.0699 112046.4 24
  166.0778 32076.2 6
//