ACCESSION: MSBNK-Eawag-EQ00010803
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 108

CH$NAME: BifenoxH
CH$NAME: Bifenox
CH$NAME: methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₉Cl₂NO₅
CH$EXACT_MASS: 340.9857777
CH$SMILES: COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3
CH$LINK: CAS 42576-02-3
CH$LINK: CHEBI 6613
CH$LINK: KEGG C11066
CH$LINK: PUBCHEM CID:39230
CH$LINK: INCHIKEY SUSRORUBZHMPCO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35891

AC$INSTRUMENT: Q Exactive Plus
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
AC$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 12.553 min

MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 341.9931
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10833477.93
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 3.15.1.1

PK$SPLASH: splash10-000i-0910000000-6a0be02acd1cfd133b20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.9
  67.0178 C4H3O+ 1 67.0178 -0.31
  67.0416 C4H5N+ 1 67.0417 -0.73
  68.9971 C3HO2+ 1 68.9971 -0.47
  76.0181 C5H2N+ 1 76.0182 -0.59
  78.0338 C5H4N+ 1 78.0338 -0.56
  84.9839 C4H2Cl+ 1 84.984 -0.87
  104.013 C6H2NO+ 1 104.0131 -0.54
  108.9839 C6H2Cl+ 1 108.984 -0.04
  126.9946 C6H4ClO+ 2 126.9945 0.75
  128.0021 C6H5ClO+ 1 128.0023 -1.56
  132.9605 C5H3Cl2+ 1 132.9606 -0.63
  140.0495 C10H6N+ 1 140.0495 0.33
  144.9607 C6H3Cl2+ 1 144.9606 0.59
  160.9554 C6H3Cl2O+ 1 160.9555 -0.91
  162.9709 C6H5Cl2O+ 1 162.9712 -1.89
  172.9667 C9ClNO+ 1 172.9663 2.4
  174.0103 C10H5ClN+ 2 174.0105 -0.9
  175.0183 C10H6ClN+ 2 175.0183 -0.26
  176.0021 C10H5ClO+ 2 176.0023 -1.34
  182.9762 C9H5Cl2+ 1 182.9763 -0.7
  188.9502 C7H3Cl2O2+ 1 188.9505 -1.12
  203.0131 C11H6ClNO+ 2 203.0132 -0.59
  231.0078 C12H6ClNO2+ 1 231.0082 -1.37
  235.9783 C12H6Cl2O+ 1 235.979 -2.96
  238.966 C11H5Cl2O2+ 1 238.9661 -0.47
  265.9761 C12H6Cl2NO2+ 1 265.977 -3.49
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0229 10190 10
  67.0178 20858.8 21
  67.0416 10307 10
  68.9971 65225.2 67
  76.0181 50659.1 52
  78.0338 44113.3 45
  84.9839 19729.9 20
  104.013 204150.5 209
  108.9839 16975 17
  126.9946 18903.7 19
  128.0021 24990.2 25
  132.9605 181616.9 186
  140.0495 61117.5 62
  144.9607 22769.5 23
  160.9554 38979 40
  162.9709 48462.3 49
  172.9667 209644.9 215
  174.0103 95671.2 98
  175.0183 60804.5 62
  176.0021 11209.6 11
  182.9762 55062.2 56
  188.9502 972387.8 999
  203.0131 207424.5 213
  231.0078 16387.7 16
  235.9783 13942.3 14
  238.966 19665.9 20
  265.9761 59175.3 60
//