ACCESSION: MSBNK-LCSB-LU055606
RECORD_TITLE: Oxadiazon; 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 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 10220
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10215
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 337079.03125
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$SPLASH: splash10-01u1-1900000000-63911946ec3e070d9303
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 -0.2
  57.0699 C4H9+ 1 57.0699 0.81
  84.9841 C4H2Cl+ 1 84.984 1.59
  112.9789 C5H2ClO+ 2 112.9789 0.52
  120.9607 C4H3Cl2+ 1 120.9606 0.47
  122.0235 C6H4NO2+ 2 122.0237 -1.05
  128.9978 C5H4ClNO+ 3 128.9976 1.41
  129.9817 C5H3ClO2+ 2 129.9816 0.64
  140.974 C6H2ClO2+ 2 140.9738 1.45
  148.9557 C5H3Cl2O+ 1 148.9555 0.98
  155.9846 C6H3ClNO2+ 3 155.9847 -0.75
  173.9508 C6H2Cl2NO+ 1 173.9508 0.13
  176.9505 C6H3Cl2O2+ 1 176.9505 0.04
  184.9877 C7H4ClNO3+ 3 184.9874 1.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  53.0022 5769.3 230
  57.0699 5764 229
  84.9841 12556.5 500
  112.9789 25052.4 999
  120.9607 5808 231
  122.0235 4369.9 174
  128.9978 24331.7 970
  129.9817 7428.1 296
  140.974 10913.8 435
  148.9557 24988.6 996
  155.9846 2028.6 80
  173.9508 3426.7 136
  176.9505 6731.5 268
  184.9877 10615.7 423
//