ACCESSION: MSBNK-Eawag-EQ00010808
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00di-9100000000-7e5ebf0e314caa161358
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.05
  52.0181 C3H2N+ 1 52.0182 -1.44
  53.0022 C3HO+ 1 53.0022 0.11
  62.0151 C5H2+ 1 62.0151 -0.81
  63.0229 C5H3+ 1 63.0229 -0.72
  65.0386 C5H5+ 1 65.0386 -0.13
  72.9839 C3H2Cl+ 1 72.984 -0.75
  74.015 C6H2+ 1 74.0151 -0.92
  75.0229 C6H3+ 1 75.0229 -0.99
  76.0181 C5H2N+ 1 76.0182 -0.79
  82.9449 CHCl2+ 1 82.945 -0.7
  84.9838 C4H2Cl+ 1 84.984 -1.41
  86.0151 C7H2+ 1 86.0151 -0.46
  87.0229 C7H3+ 1 87.0229 -0.25
  88.0307 C7H4+ 1 88.0308 -0.23
  96.9839 C5H2Cl+ 1 96.984 -0.67
  106.945 C3HCl2+ 1 106.945 -0.08
  108.984 C6H2Cl+ 1 108.984 0.45
  113.0385 C9H5+ 1 113.0386 -0.51
  132.9609 C5H3Cl2+ 1 132.9606 2.01
  137.0385 C11H5+ 1 137.0386 -0.86
  138.0464 C11H6+ 1 138.0464 0.27
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0229 17607.6 17
  52.0181 34507.1 33
  53.0022 60489.5 58
  62.0151 85887.1 83
  63.0229 151191.6 146
  65.0386 53597.3 51
  72.9839 256106 248
  74.015 1030041.2 999
  75.0229 236567.4 229
  76.0181 98458.3 95
  82.9449 89145.7 86
  84.9838 17271.2 16
  86.0151 43621.1 42
  87.0229 64775 62
  88.0307 24986.6 24
  96.9839 80970.6 78
  106.945 28846 27
  108.984 88785.5 86
  113.0385 74032.9 71
  132.9609 16258.4 15
  137.0385 103149.8 100
  138.0464 28430.7 27
//
