ACCESSION: MSBNK-LCSB-LU055603
RECORD_TITLE: Oxadiazon; 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 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 10305
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10302
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 645078.765625
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$SPLASH: splash10-003r-0920000000-4faa4e786a6a1d61717e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.34
  140.9737 C6H2ClO2+ 2 140.9738 -0.28
  147.9715 C5H4Cl2N+ 2 147.9715 0
  148.9555 C5H3Cl2O+ 1 148.9555 -0.15
  155.9845 C6H3ClNO2+ 3 155.9847 -0.85
  173.951 C6H2Cl2NO+ 1 173.9508 1.45
  175.9665 C6H4Cl2NO+ 2 175.9664 0.51
  176.9505 C6H3Cl2O2+ 1 176.9505 0.3
  182.9957 C7H4ClN2O2+ 3 182.9956 0.88
  183.9797 C7H3ClNO3+ 3 183.9796 0.51
  184.9875 C7H4ClNO3+ 3 184.9874 0.53
  201.9458 C7H2Cl2NO2+ 1 201.9457 0.45
  202.9536 C7H3Cl2NO2+ 2 202.9535 0.48
  218.9723 C7H5Cl2N2O2+ 3 218.9723 0.17
  219.9563 C7H4Cl2NO3+ 2 219.9563 0.15
  303.0304 C12H13Cl2N2O3+ 1 303.0298 2.19
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 35532.2 151
  140.9737 2809.1 11
  147.9715 6437.4 27
  148.9555 18113.9 77
  155.9845 7895.2 33
  173.951 9711.9 41
  175.9665 11165.1 47
  176.9505 234145.2 999
  182.9957 3130.8 13
  183.9797 49172.5 209
  184.9875 197501.9 842
  201.9458 19749.1 84
  202.9536 4821.6 20
  218.9723 5135.9 21
  219.9563 121237.6 517
  303.0304 3063.8 13
//