ACCESSION: MSBNK-Eawag-EQ370403
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00o0-0930000000-72c1aad302e2cdcfd41c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.17
  57.0699 C4H9+ 1 57.0699 0.58
  69.0699 C5H9+ 1 69.0699 -0.39
  71.0855 C5H11+ 1 71.0855 -0.38
  72.9837 C3H2Cl+ 1 72.984 -3.89
  84.0808 C5H10N+ 1 84.0808 0.17
  84.9839 C4H2Cl+ 1 84.984 -0.17
  91.0543 C7H7+ 1 91.0542 0.92
  94.0287 C5H4NO+ 1 94.0287 -0.64
  111.9948 C5H3ClN+ 2 111.9949 -0.3
  112.0394 C5H6NO2+ 2 112.0393 0.49
  112.9789 C5H2ClO+ 2 112.9789 0.19
  120.9605 C4H3Cl2+ 1 120.9606 -1.09
  127.9899 C5H3ClNO+ 3 127.9898 1.03
  128.9975 C5H4ClNO+ 3 128.9976 -0.87
  130.0055 C5H5ClNO+ 3 130.0054 0.94
  139.006 C6H4ClN2+ 2 139.0058 1.42
  139.9899 C6H3ClNO+ 3 139.9898 0.94
  140.9738 C6H2ClO2+ 2 140.9738 -0.02
  140.9977 C6H4ClNO+ 3 140.9976 0.55
  147.9716 C5H4Cl2N+ 2 147.9715 0.4
  148.0031 C7H2NO3+ 2 148.0029 0.95
  148.9556 C5H3Cl2O+ 1 148.9555 0.63
  155.0006 C6H4ClN2O+ 2 155.0007 -0.62
  155.9848 C6H3ClNO2+ 3 155.9847 0.63
  163.9665 C5H4Cl2NO+ 2 163.9664 0.21
  173.951 C6H2Cl2NO+ 1 173.9508 1.18
  174.9709 C7H5Cl2O+ 1 174.9712 -1.58
  175.9667 C6H4Cl2NO+ 2 175.9664 1.22
  176.9505 C6H3Cl2O2+ 1 176.9505 0.5
  182.9957 C7H4ClN2O2+ 2 182.9956 0.37
  183.9797 C7H3ClNO3+ 2 183.9796 0.83
  184.9875 C7H4ClNO3+ 2 184.9874 0.37
  190.9769 C9H2ClNO2+ 2 190.9769 0.33
  191.9615 C6H4Cl2NO2+ 2 191.9614 0.52
  195.0684 C10H12ClN2+ 2 195.0684 0.29
  201.9458 C7H2Cl2NO2+ 1 201.9457 0.49
  202.9533 C10ClO3+ 2 202.953 1.44
  202.9776 C7H5Cl2N2O+ 2 202.9773 1.16
  208.977 C7H7Cl2O3+ 1 208.9767 1.5
  217.0384 C7H15Cl2O3+ 2 217.0393 -3.85
  218.9724 C7H5Cl2N2O2+ 2 218.9723 0.73
  219.9564 C7H4Cl2NO3+ 1 219.9563 0.66
  223.0632 C11H12ClN2O+ 2 223.0633 -0.52
  224.0712 C11H13ClN2O+ 2 224.0711 0.66
  246.9676 C8H5Cl2N2O3+ 1 246.9672 1.93
  259.0405 C11H13Cl2N2O+ 2 259.0399 2.14
  303.0299 C12H13Cl2N2O3+ 1 303.0298 0.51
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  53.0022 17186.2 3
  57.0699 247687.2 55
  69.0699 5527.6 1
  71.0855 5214.5 1
  72.9837 5094.1 1
  84.0808 18043.6 4
  84.9839 9035.2 2
  91.0543 5210.7 1
  94.0287 5188.6 1
  111.9948 10954.9 2
  112.0394 5646.6 1
  112.9789 19426.3 4
  120.9605 6101.3 1
  127.9899 15842.3 3
  128.9975 19130.6 4
  130.0055 24587.6 5
  139.006 16252 3
  139.9899 31751.7 7
  140.9738 61861.3 13
  140.9977 8099.3 1
  147.9716 135808.4 30
  148.0031 28730.4 6
  148.9556 285493.4 63
  155.0006 14098.5 3
  155.9848 115724.4 25
  163.9665 22365.4 5
  173.951 197862.2 44
  174.9709 9289.4 2
  175.9667 199843.6 44
  176.9505 4468246 999
  182.9957 34727 7
  183.9797 924606.1 206
  184.9875 3779967.5 845
  190.9769 10742.7 2
  191.9615 33163.7 7
  195.0684 27280.2 6
  201.9458 453186.9 101
  202.9533 28675.6 6
  202.9776 37373.8 8
  208.977 12516.3 2
  217.0384 6769.5 1
  218.9724 21678.9 4
  219.9564 3020223 675
  223.0632 5222.2 1
  224.0712 8283.8 1
  246.9676 11639.5 2
  259.0405 16249.2 3
  303.0299 92811.3 20
//