ACCESSION: MSBNK-Eawag-EQ370404
RECORD_TITLE: Oxadiazon; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-003r-0900000000-b1780f6c8426e5be485b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.72
  57.0699 C4H9+ 1 57.0699 0.23
  62.9632 CClO+ 1 62.9632 -0.77
  69.9923 C2NO2+ 1 69.9924 -1.35
  72.9839 C3H2Cl+ 1 72.984 -0.61
  76.0181 C5H2N+ 1 76.0182 -0.6
  81.0698 C6H9+ 1 81.0699 -0.58
  82.0287 C4H4NO+ 1 82.0287 -0.98
  84.0808 C5H10N+ 1 84.0808 0.17
  84.9838 C4H2Cl+ 1 84.984 -1.7
  90.0105 C3H5ClN+ 1 90.0105 0.19
  91.0542 C7H7+ 1 91.0542 -0.07
  94.0286 C5H4NO+ 1 94.0287 -0.96
  98.9995 C5H4Cl+ 1 98.9996 -0.65
  99.9948 C4H3ClN+ 2 99.9949 -0.13
  101.0027 C4H4ClN+ 2 101.0027 -0.28
  101.9867 C4H3ClO+ 1 101.9867 -0.33
  104.0131 C6H2NO+ 2 104.0131 -0.19
  109.9791 C5HClN+ 1 109.9792 -1.03
  111.9948 C5H3ClN+ 2 111.9949 -0.03
  112.0393 C5H6NO2+ 2 112.0393 0.14
  112.9789 C5H2ClO+ 2 112.9789 0.01
  120.008 C6H2NO2+ 2 120.008 0.21
  120.9607 C4H3Cl2+ 1 120.9606 0.56
  122.0237 C6H4NO2+ 2 122.0237 0.04
  127.9898 C5H3ClNO+ 3 127.9898 0.1
  128.9976 C5H4ClNO+ 3 128.9976 0.06
  129.9817 C5H3ClO2+ 2 129.9816 0.4
  130.0055 C5H5ClNO+ 3 130.0054 0.79
  139.0057 C6H4ClN2+ 2 139.0058 -0.3
  139.9898 C6H3ClNO+ 3 139.9898 0.3
  140.9738 C6H2ClO2+ 2 140.9738 0.19
  145.9559 C5H2Cl2N+ 1 145.9559 0.41
  147.9716 C5H4Cl2N+ 2 147.9715 0.26
  148.003 C7H2NO3+ 2 148.0029 0.27
  148.9556 C5H3Cl2O+ 1 148.9555 0.63
  155.0005 C6H4ClN2O+ 2 155.0007 -1.21
  155.9847 C6H3ClNO2+ 3 155.9847 0.3
  156.9925 C6H4ClNO2+ 3 156.9925 0.08
  158.0004 C6H5ClNO2+ 3 158.0003 0.17
  163.9665 C5H4Cl2NO+ 2 163.9664 0.21
  166.9663 C5H5Cl2O2+ 1 166.9661 1.25
  173.9509 C6H2Cl2NO+ 1 173.9508 0.83
  174.971 C7H5Cl2O+ 1 174.9712 -1.07
  175.9666 C6H4Cl2NO+ 2 175.9664 0.88
  176.9505 C6H3Cl2O2+ 1 176.9505 0.28
  180.9819 C6H7Cl2O2+ 1 180.9818 0.99
  182.9955 C7H4ClN2O2+ 2 182.9956 -0.23
  183.9797 C7H3ClNO3+ 2 183.9796 0.61
  184.9874 C7H4ClNO3+ 2 184.9874 0.1
  190.9769 C9H2ClNO2+ 2 190.9769 0.48
  191.9614 C6H4Cl2NO2+ 2 191.9614 0
  201.9458 C7H2Cl2NO2+ 1 201.9457 0.25
  202.9533 C10ClO3+ 2 202.953 1.44
  202.9773 C7H5Cl2N2O+ 2 202.9773 -0.12
  208.9769 C7H7Cl2O3+ 1 208.9767 0.93
  219.9564 C7H4Cl2NO3+ 1 219.9563 0.57
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  53.0021 50519.6 12
  57.0699 209646.8 53
  62.9632 11004.4 2
  69.9923 9152.4 2
  72.9839 33275.6 8
  76.0181 14767.4 3
  81.0698 5754.5 1
  82.0287 5517.9 1
  84.0808 8221.4 2
  84.9838 25910.8 6
  90.0105 14853.6 3
  91.0542 5662.1 1
  94.0286 28865.6 7
  98.9995 6737.5 1
  99.9948 17126.9 4
  101.0027 7435.4 1
  101.9867 6026.8 1
  104.0131 13268 3
  109.9791 11334 2
  111.9948 43133.5 10
  112.0393 14337.5 3
  112.9789 198443.1 50
  120.008 22990 5
  120.9607 48917.4 12
  122.0237 52101.2 13
  127.9898 96597.8 24
  128.9976 340948.4 86
  129.9817 50499.3 12
  130.0055 56339.2 14
  139.0057 11038.5 2
  139.9898 52019.2 13
  140.9738 434172.3 110
  145.9559 20010.8 5
  147.9716 168199.7 42
  148.003 95166.1 24
  148.9556 1145733 291
  155.0005 9967 2
  155.9847 310360.7 78
  156.9925 48081.2 12
  158.0004 5853.9 1
  163.9665 73955 18
  166.9663 9027.9 2
  173.9509 483490.1 122
  174.971 6720.4 1
  175.9666 91206.5 23
  176.9505 3740328 951
  180.9819 5496 1
  182.9955 16839.2 4
  183.9797 519002.8 132
  184.9874 3927105.8 999
  190.9769 9338.7 2
  191.9614 45338.4 11
  201.9458 208476.9 53
  202.9533 35007.9 8
  202.9773 8033.2 2
  208.9769 13827.7 3
  219.9564 298132.8 75
//