ACCESSION: MSBNK-Eawag-EQ00010806
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05ai-5900000000-6b7d7073de38460fa237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.04
  51.0229 C4H3+ 1 51.0229 0.44
  52.0181 C3H2N+ 1 52.0182 -0.93
  53.0022 C3HO+ 1 53.0022 -0.32
  65.0385 C5H5+ 1 65.0386 -0.83
  67.0178 C4H3O+ 1 67.0178 -0.08
  68.997 C3HO2+ 1 68.9971 -1.02
  72.9839 C3H2Cl+ 1 72.984 -0.64
  74.015 C6H2+ 1 74.0151 -1.13
  75.0228 C6H3+ 1 75.0229 -1.5
  76.0181 C5H2N+ 1 76.0182 -0.99
  77.0259 C5H3N+ 1 77.026 -1.85
  82.9449 CHCl2+ 1 82.945 -0.7
  86.9632 C3ClO+ 1 86.9632 -0.43
  96.9839 C5H2Cl+ 1 96.984 -0.75
  104.013 C6H2NO+ 1 104.0131 -0.69
  106.9449 C3HCl2+ 1 106.945 -1.15
  108.9839 C6H2Cl+ 1 108.984 -0.18
  109.9921 C6H3Cl+ 1 109.9918 2.92
  113.0384 C9H5+ 1 113.0386 -1.32
  125.9865 C6H3ClO+ 1 125.9867 -1.81
  132.9605 C5H3Cl2+ 1 132.9606 -0.86
  140.0494 C10H6N+ 1 140.0495 -0.65
  144.9606 C6H3Cl2+ 1 144.9606 -0.14
  146.9996 C9H4Cl+ 1 146.9996 -0.14
  148.0069 C9H5Cl+ 1 148.0074 -3.62
  152.0021 C8H5ClO+ 2 152.0023 -1.38
  157.0519 C10H7NO+ 1 157.0522 -2.03
  162.9708 C6H5Cl2O+ 1 162.9712 -2.64
  168.044 C11H6NO+ 1 168.0444 -2.54
  172.9667 C9ClNO+ 1 172.9663 2.4
  173.0152 C11H6Cl+ 1 173.0153 -0.58
  174.0108 C10H5ClN+ 2 174.0105 1.65
  176.002 C10H5ClO+ 2 176.0023 -1.95
  188.95 C7H3Cl2O2+ 1 188.9505 -2.25
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  50.0151 32190 63
  51.0229 26878.2 53
  52.0181 17149.5 33
  53.0022 44675.9 88
  65.0385 85756.6 169
  67.0178 28980.8 57
  68.997 51805.5 102
  72.9839 164292.4 325
  74.015 227880 451
  75.0228 53643.1 106
  76.0181 129078.1 255
  77.0259 24839.8 49
  82.9449 72498.9 143
  86.9632 110120.8 218
  96.9839 67921.5 134
  104.013 41166.7 81
  106.9449 47844.4 94
  108.9839 504167.9 999
  109.9921 17412.2 34
  113.0384 65359.2 129
  125.9865 32213.8 63
  132.9605 500368.8 991
  140.0494 222156 440
  144.9606 21813.4 43
  146.9996 40637.7 80
  148.0069 16389.7 32
  152.0021 18546.2 36
  157.0519 25905.6 51
  162.9708 8007.2 15
  168.044 7640.8 15
  172.9667 43732.1 86
  173.0152 134400.3 266
  174.0108 26147.3 51
  176.002 22665.5 44
  188.95 16971.7 33
//