ACCESSION: MSBNK-Eawag-EQ370402
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014i-0294000000-dafb86b244a848ae14fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.06
84.0808 C5H10N+ 1 84.0808 0.29
147.9715 C5H4Cl2N+ 2 147.9715 -0.48
148.9555 C5H3Cl2O+ 1 148.9555 -0.58
155.0006 C6H4ClN2O+ 2 155.0007 -0.56
173.951 C6H2Cl2NO+ 1 173.9508 1.29
175.9665 C6H4Cl2NO+ 2 175.9664 0.48
176.9505 C6H3Cl2O2+ 1 176.9505 0.33
182.9956 C7H4ClN2O2+ 2 182.9956 -0.12
183.9797 C7H3ClNO3+ 2 183.9796 0.4
184.9875 C7H4ClNO3+ 2 184.9874 0.37
195.0684 C10H12ClN2+ 2 195.0684 0.45
201.9458 C7H2Cl2NO2+ 1 201.9457 0.25
202.9523 C10ClO3+ 1 202.953 -3.49
202.9774 C7H5Cl2N2O+ 2 202.9773 0.27
217.0395 C7H15Cl2O3+ 2 217.0393 0.85
218.9726 C7H5Cl2N2O2+ 2 218.9723 1.37
219.9563 C7H4Cl2NO3+ 1 219.9563 0.25
223.0636 C11H12ClN2O+ 2 223.0633 1.45
224.0714 C11H13ClN2O+ 2 224.0711 1.6
239.058 C11H12ClN2O2+ 2 239.0582 -0.76
246.9674 C8H5Cl2N2O3+ 1 246.9672 0.71
259.04 C11H13Cl2N2O+ 2 259.0399 0.29
267.0525 C12H12ClN2O3+ 1 267.0531 -2.16
303.0298 C12H13Cl2N2O3+ 1 303.0298 0.12
335.0557 C13H17Cl2N2O4+ 2 335.056 -0.71
345.0767 C15H19Cl2N2O3+ 1 345.0767 -0.04
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0699 213768.1 28
84.0808 20208.1 2
147.9715 26331.6 3
148.9555 12132.8 1
155.0006 18261.4 2
173.951 8498.7 1
175.9665 84963 11
176.9505 1234924.9 163
182.9956 38517.5 5
183.9797 264398.5 35
184.9875 867482.9 114
195.0684 42717.2 5
201.9458 133779.9 17
202.9523 9082.2 1
202.9774 33581 4
217.0395 10387.4 1
218.9726 44916.5 5
219.9563 7541836 999
223.0636 17250.4 2
224.0714 15546.4 2
239.058 24673.7 3
246.9674 19568.9 2
259.04 117707.1 15
267.0525 8747.3 1
303.0298 3450837.8 457
335.0557 8032.8 1
345.0767 190801.2 25
//
