ACCESSION: MSBNK-Eawag-EQ00010809
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-00di-9000000000-e6a93f104b2b920be5d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.11
  53.0022 C3HO+ 1 53.0022 1.05
  62.0151 C5H2+ 1 62.0151 -0.5
  63.0229 C5H3+ 1 63.0229 -0.54
  72.9839 C3H2Cl+ 1 72.984 -0.44
  74.015 C6H2+ 1 74.0151 -0.72
  75.0104 C5HN+ 1 75.0104 0.06
  75.0229 C6H3+ 1 75.0229 -0.79
  76.0181 C5H2N+ 1 76.0182 -1.5
  83.9761 C4HCl+ 1 83.9761 -0.01
  86.0151 C7H2+ 1 86.0151 -0.46
  87.0229 C7H3+ 1 87.0229 0.1
  89.0021 C6HO+ 1 89.0022 -0.78
  90.01 C6H2O+ 1 90.01 -0.4
  96.9839 C5H2Cl+ 1 96.984 -0.59
  98.015 C8H2+ 1 98.0151 -0.84
  108.9841 C6H2Cl+ 1 108.984 1.36
  137.0386 C11H5+ 1 137.0386 0.48
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0151 46550.1 41
  53.0022 43611 38
  62.0151 136069.4 120
  63.0229 185184.9 164
  72.9839 178652.1 158
  74.015 1123787.4 999
  75.0104 63744.1 56
  75.0229 150011.9 133
  76.0181 51354.5 45
  83.9761 16761 14
  86.0151 73984.1 65
  87.0229 73878.7 65
  89.0021 31346.7 27
  90.01 15522.9 13
  96.9839 38692.6 34
  98.015 33573.5 29
  108.9841 17289.3 15
  137.0386 69978.2 62
//