ACCESSION: MSBNK-Eawag-EQ00010804
RECORD_TITLE: BifenoxH; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001r-1900000000-6c95b5fe53df643667de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.11
  51.0228 C4H3+ 1 51.0229 -1.65
  67.0179 C4H3O+ 1 67.0178 0.6
  68.9971 C3HO2+ 1 68.9971 -0.25
  72.9841 C3H2Cl+ 1 72.984 1.45
  76.0181 C5H2N+ 1 76.0182 -1.19
  77.0258 C5H3N+ 1 77.026 -2.15
  78.0338 C5H4N+ 1 78.0338 -0.95
  84.9839 C4H2Cl+ 1 84.984 -0.24
  86.9632 C3ClO+ 1 86.9632 -0.08
  104.0131 C6H2NO+ 1 104.0131 -0.32
  108.984 C6H2Cl+ 1 108.984 0.31
  126.9944 C6H4ClO+ 2 126.9945 -0.63
  128.0022 C6H5ClO+ 2 128.0023 -0.84
  132.9605 C5H3Cl2+ 1 132.9606 -0.63
  140.0494 C10H6N+ 1 140.0495 -0.43
  144.9606 C6H3Cl2+ 1 144.9606 -0.56
  146.9994 C9H4Cl+ 1 146.9996 -1.49
  157.0522 C10H7NO+ 1 157.0522 0.2
  160.9556 C6H3Cl2O+ 1 160.9555 0.33
  162.9709 C6H5Cl2O+ 1 162.9712 -1.98
  171.9921 C7H5ClO3+ 2 171.9922 -0.26
  172.9667 C9ClNO+ 1 172.9663 2.22
  173.0149 C11H6Cl+ 1 173.0153 -1.99
  174.0104 C10H5ClN+ 2 174.0105 -0.54
  175.0183 C10H6ClN+ 2 175.0183 0
  176.0024 C10H5ClO+ 2 176.0023 0.39
  182.9761 C9H5Cl2+ 1 182.9763 -0.87
  188.9503 C7H3Cl2O2+ 1 188.9505 -1.04
  203.0131 C11H6ClNO+ 2 203.0132 -0.67
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  50.015 11497.1 19
  51.0228 17959.2 30
  67.0179 23211.4 39
  68.9971 62205.6 105
  72.9841 15221 25
  76.0181 69824.1 117
  77.0258 23446.8 39
  78.0338 37000.8 62
  84.9839 22931.6 38
  86.9632 63636.8 107
  104.0131 139294.4 235
  108.984 157376.3 265
  126.9944 24281.6 41
  128.0022 31226.3 52
  132.9605 591391.8 999
  140.0494 141199.4 238
  144.9606 64950.8 109
  146.9994 30457.2 51
  157.0522 12833.7 21
  160.9556 42421.4 71
  162.9709 47519.7 80
  171.9921 12231.6 20
  172.9667 216104 365
  173.0149 51897.5 87
  174.0104 84446.5 142
  175.0183 45913.7 77
  176.0024 26383.8 44
  182.9761 65842.8 111
  188.9503 397419.7 671
  203.0131 119671.1 202
//