ACCESSION: MSBNK-LCSB-LU055602
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 30; 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 556
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 10314
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10309
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Oxadiazon
CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈Cl₂N₂O₃
CH$EXACT_MASS: 344.0694
CH$SMILES: CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl
CH$IUPAC: InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
CH$LINK: CAS 19666-30-9
CH$LINK: CHEBI 81786
CH$LINK: KEGG C18496
CH$LINK: PUBCHEM CID:29732
CH$LINK: INCHIKEY CHNUNORXWHYHNE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27628

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.664 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 345.0767
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 906946.75
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$SPLASH: splash10-014i-0393000000-84b2807b42c003dd16cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.61
  175.9667 C6H4Cl2NO+ 2 175.9664 1.64
  176.9505 C6H3Cl2O2+ 1 176.9505 0.47
  182.9959 C7H4ClN2O2+ 3 182.9956 1.55
  184.9876 C7H4ClNO3+ 3 184.9874 0.94
  201.9459 C7H2Cl2NO2+ 1 201.9457 0.91
  202.9543 C7H3Cl2NO2+ 2 202.9535 3.79
  218.9727 C7H5Cl2N2O2+ 3 218.9723 2.12
  219.9564 C7H4Cl2NO3+ 2 219.9563 0.77
  303.0301 C12H13Cl2N2O3+ 1 303.0298 0.98
  345.0767 C15H19Cl2N2O3+ 1 345.0767 0.04
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 43407.7 104
  175.9667 5714.9 13
  176.9505 79054.9 190
  182.9959 6525.8 15
  184.9876 65507.7 157
  201.9459 7056.5 16
  202.9543 2764.5 6
  218.9727 6659.1 16
  219.9564 414897.5 999
  303.0301 142996 344
  345.0767 19653.1 47
//