ACCESSION: MSBNK-Eawag-EQ00010802
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-05n0-0954000000-ead322e92f55adff3b39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0178 C4H3O+ 1 67.0178 -1.33
  68.9971 C3HO2+ 1 68.9971 -0.69
  76.018 C5H2N+ 1 76.0182 -2.3
  78.0338 C5H4N+ 1 78.0338 -0.66
  104.013 C6H2NO+ 1 104.0131 -0.47
  128.0023 C6H5ClO+ 2 128.0023 -0.36
  140.0497 C10H6N+ 1 140.0495 1.64
  162.9712 C6H5Cl2O+ 1 162.9712 -0.02
  172.9668 C9ClNO+ 1 172.9663 2.84
  174.0103 C10H5ClN+ 2 174.0105 -1.25
  182.9764 C9H5Cl2+ 1 182.9763 0.47
  188.9503 C7H3Cl2O2+ 1 188.9505 -0.8
  203.0131 C11H6ClNO+ 2 203.0132 -0.74
  230.0004 C12H5ClNO2+ 1 230.0003 0.33
  231.0083 C12H6ClNO2+ 1 231.0082 0.81
  238.9656 C11H5Cl2O2+ 1 238.9661 -1.93
  265.9768 C12H6Cl2NO2+ 1 265.977 -0.62
  309.9667 C13H6Cl2NO4+ 1 309.9668 -0.38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0178 24357.7 23
  68.9971 63747.7 61
  76.018 13205.7 12
  78.0338 21348.7 20
  104.013 156965.1 151
  128.0023 14888 14
  140.0497 12432.3 12
  162.9712 13694.9 13
  172.9668 106127.1 102
  174.0103 62154.3 60
  182.9764 46506.1 45
  188.9503 1031660.8 999
  203.0131 165432.4 160
  230.0004 14998.9 14
  231.0083 59453.6 57
  238.9656 30174 29
  265.9768 580267.6 561
  309.9667 663477.2 642
//