ACCESSION: MSBNK-Eawag-EQ01120952
RECORD_TITLE: Bistrifluron; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11209

CH$NAME: Bistrifluron
CH$NAME: N-[[2-chloro-3,5-bis(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₇ClF₈N₂O₂
CH$EXACT_MASS: 446.0068
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=CC(=C2Cl)C(F)(F)F)C(F)(F)F)F
CH$IUPAC: InChI=1S/C16H7ClF8N2O2/c17-12-7(16(23,24)25)4-6(15(20,21)22)5-10(12)26-14(29)27-13(28)11-8(18)2-1-3-9(11)19/h1-5H,(H2,26,27,28,29)
CH$LINK: CAS 201593-84-2
CH$LINK: PUBCHEM CID:10275455
CH$LINK: INCHIKEY YNKFZRGTXAPYFD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8450933

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475
AC$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 14.727 min

MS$FOCUSED_ION: BASE_PEAK 444.9993
MS$FOCUSED_ION: PRECURSOR_M/Z 444.9996
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-03di-0092000000-5de20ee7c6d64a47dade
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0208 C6H3F2- 1 113.0208 -0.36
  156.0264 C7H4F2NO- 1 156.0266 -1.46
  226.0088 C8H2F6N- 2 226.0097 -3.91
  261.9865 C16H2ClFN- 7 261.9865 -0.16
  286.9816 C9H2ClF6N2- 4 286.9816 0.11
  287.9656 C9HClF6NO- 4 287.9656 -0.24
  345.0267 C15H4F7N2- 2 345.0268 -0.23
  381.9882 C12H5ClF8NO2- 2 381.9887 -1.14
  389.0167 C16H4F7N2O2- 1 389.0166 0.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  113.0208 135296.1 3
  156.0264 658762.4 17
  226.0088 170459.9 4
  261.9865 37633080 999
  286.9816 2459385.5 65
  287.9656 224358.6 5
  345.0267 1278143.1 33
  381.9882 149674.1 3
  389.0167 7617860.5 202
//