ACCESSION: MSBNK-CASMI_2016-SM846603
RECORD_TITLE: Oxadiazone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8466

CH$NAME: Oxadiazone
CH$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=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$LINK: CHEMSPIDER 27628
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.610 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 345.0767
MS$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 2.3.1

PK$SPLASH: splash10-0v0s-0947000000-7293dd686130829b61ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0026 ClH4N+ 1 53.0027 -1.08
  57.0701 C4H9+ 1 57.0699 3.35
  84.0808 C5H10N+ 1 84.0808 0.31
  84.9839 C4H2Cl+ 1 84.984 -0.27
  94.0288 C5H4NO+ 2 94.0287 0.72
  111.9949 C5H3ClN+ 2 111.9949 0.14
  112.9788 C5H2ClO+ 2 112.9789 -0.22
  120.9606 C4H3Cl2+ 1 120.9606 -0.38
  122.0236 C6H4NO2+ 2 122.0237 -0.23
  127.9898 C5H3ClNO+ 3 127.9898 -0.11
  128.9976 C5H4ClNO+ 3 128.9976 -0.17
  129.9816 C5H3ClO2+ 2 129.9816 0.21
  130.0053 C5H5ClNO+ 3 130.0054 -0.66
  139.0057 C6H4ClN2+ 2 139.0058 -0.09
  139.9896 C6H3ClNO+ 3 139.9898 -0.97
  140.9737 C6H2ClO2+ 2 140.9738 -0.75
  147.9715 C5H4Cl2N+ 2 147.9715 -0.33
  148.0027 C7H2NO3+ 2 148.0029 -1.47
  148.9556 C5H3Cl2O+ 1 148.9555 0.26
  155.0005 C6H4ClN2O+ 2 155.0007 -0.97
  155.9847 C6H3ClNO2+ 3 155.9847 0.17
  156.9922 C9HO3+ 3 156.992 1.36
  163.9664 C5H4Cl2NO+ 2 163.9664 -0.15
  173.9508 C6H2Cl2NO+ 1 173.9508 0.24
  175.9665 C6H4Cl2NO+ 2 175.9664 0.19
  176.9505 C6H3Cl2O2+ 1 176.9505 0.07
  182.9956 C7H4ClN2O2+ 2 182.9956 -0.07
  183.9797 C7H3ClNO3+ 2 183.9796 0.39
  184.003 C10H2NO3+ 2 184.0029 0.19
  184.9875 C7H4ClNO3+ 2 184.9874 0.16
  191.9614 C6H4Cl2NO2+ 2 191.9614 0.19
  195.0686 C10H12ClN2+ 2 195.0684 1.4
  201.9457 C7H2Cl2NO2+ 1 201.9457 0.16
  202.9534 C7H3Cl2NO2+ 2 202.9535 -0.65
  202.9777 C7H5Cl2N2O+ 2 202.9773 1.58
  208.9766 C7H7Cl2O3+ 1 208.9767 -0.25
  218.9726 C7H5Cl2N2O2+ 2 218.9723 1.65
  219.9563 C7H4Cl2NO3+ 1 219.9563 0.1
  223.063 C11H12ClN2O+ 2 223.0633 -1.02
  224.071 C11H13ClN2O+ 2 224.0711 -0.44
  233.9715 C8H6Cl2NO3+ 1 233.9719 -1.8
  239.058 C11H12ClN2O2+ 2 239.0582 -0.61
  246.9674 C8H5Cl2N2O3+ 1 246.9672 1.07
  259.0397 C11H13Cl2N2O+ 2 259.0399 -0.85
  285.0638 C12H14ClN2O4+ 2 285.0637 0.43
  303.0299 C12H13Cl2N2O3+ 1 303.0298 0.27
  307.0624 C12H17Cl2N2O3+ 1 307.0611 4.21
  321.0402 C12H15Cl2N2O4+ 1 321.0403 -0.51
  335.0557 C13H17Cl2N2O4+ 2 335.056 -0.94
  345.0769 C15H19Cl2N2O3+ 1 345.0767 0.42
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0026 61378.5 3
  57.0701 1243832.9 73
  84.0808 68452.2 4
  84.9839 19212.3 1
  94.0288 21478 1
  111.9949 54053.1 3
  112.9788 218786.9 12
  120.9606 59227.3 3
  122.0236 22156.8 1
  127.9898 159280.7 9
  128.9976 374791.1 22
  129.9816 52198.4 3
  130.0053 88689.4 5
  139.0057 54212.9 3
  139.9896 106997.2 6
  140.9737 548244.8 32
  147.9715 389959.7 23
  148.0027 178399.8 10
  148.9556 1693768.2 100
  155.0005 75948.8 4
  155.9847 626526.7 37
  156.9922 17396.2 1
  163.9664 98004.6 5
  173.9508 892926.2 52
  175.9665 584241.6 34
  176.9505 12841598 761
  182.9956 218491.6 12
  183.9797 2341018.8 138
  184.003 162368 9
  184.9875 11205482 664
  191.9614 97575.5 5
  195.0686 90712.5 5
  201.9457 1041258.3 61
  202.9534 154036.9 9
  202.9777 84161.4 4
  208.9766 66861.9 3
  218.9726 197209.5 11
  219.9563 14217690 842
  223.063 52989.1 3
  224.071 21557.1 1
  233.9715 22583.1 1
  239.058 29085.4 1
  246.9674 30856.6 1
  259.0397 163545.2 9
  285.0638 57074.8 3
  303.0299 16854656 999
  307.0624 29513.5 1
  321.0402 23084.9 1
  335.0557 190472.9 11
  345.0769 9125142 540
//