ACCESSION: MSBNK-Eawag-EQ370401
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3704

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$EXACT_MASS: 344.06945
CH$SMILES: CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl
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$LINK: CHEMSPIDER 27628
CH$LINK: COMPTOX DTXSID3024239

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 273.2055
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-0009000000-0b6cc38daea46040469c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0697 C4H9+ 1 57.0699 -3.45
  219.9563 C7H4Cl2NO3+ 1 219.9563 0.3
  267.053 C12H12ClN2O3+ 1 267.0531 -0.32
  285.0639 C12H14ClN2O4+ 2 285.0637 0.8
  303.0297 C12H13Cl2N2O3+ 1 303.0298 -0.21
  321.04 C12H15Cl2N2O4+ 2 321.0403 -1.02
  335.0557 C13H17Cl2N2O4+ 2 335.056 -0.71
  345.0767 C15H19Cl2N2O3+ 1 345.0767 0.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0697 40355.6 4
  219.9563 483702.1 54
  267.053 31904.9 3
  285.0639 30435.3 3
  303.0297 8910759 999
  321.04 18287.4 2
  335.0557 35221.8 3
  345.0767 3705838.5 415
//