ACCESSION: MSBNK-LCSB-LU055604
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 60; 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 10263
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10259
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 369292.25
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$SPLASH: splash10-003r-0900000000-589653df750c8a4b0f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 -0.77
  57.0699 C4H9+ 1 57.0699 1.08
  84.9837 C4H2Cl+ 1 84.984 -2.63
  112.9789 C5H2ClO+ 2 112.9789 -0.09
  120.9605 C4H3Cl2+ 1 120.9606 -1.17
  122.0236 C6H4NO2+ 2 122.0237 -0.3
  128.9977 C5H4ClNO+ 3 128.9976 1.06
  129.9818 C5H3ClO2+ 2 129.9816 1.47
  140.9739 C6H2ClO2+ 2 140.9738 0.47
  147.9716 C5H4Cl2N+ 2 147.9715 0.72
  148.9557 C5H3Cl2O+ 1 148.9555 1.08
  155.9848 C6H3ClNO2+ 3 155.9847 0.52
  173.9509 C6H2Cl2NO+ 1 173.9508 0.4
  176.9507 C6H3Cl2O2+ 1 176.9505 1.07
  183.9798 C7H3ClNO3+ 3 183.9796 1.26
  184.9876 C7H4ClNO3+ 3 184.9874 1.19
  201.9459 C7H2Cl2NO2+ 1 201.9457 1.13
  202.9537 C7H3Cl2NO2+ 2 202.9535 0.85
  219.9572 C7H4Cl2NO3+ 2 219.9563 4.1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0022 1952.2 9
  57.0699 29912.9 141
  84.9837 2943.6 13
  112.9789 13560.7 64
  120.9605 3030.4 14
  122.0236 4298.8 20
  128.9977 16628.2 78
  129.9818 4176.6 19
  140.9739 24898.2 117
  147.9716 8383.9 39
  148.9557 63239 299
  155.9848 15343.3 72
  173.9509 23543.2 111
  176.9507 190880.8 902
  183.9798 27111.9 128
  184.9876 211212.8 999
  201.9459 7975 37
  202.9537 4883 23
  219.9572 9361.5 44
//