ACCESSION: MSBNK-Eawag-EQ01120956
RECORD_TITLE: Bistrifluron; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-1940000000-f53b5d2da72689803262
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0083 C6H- 1 73.0084 -1.18
  88.0003 C3F2N- 1 88.0004 -1.23
  93.0145 C6H2F- 1 93.0146 -0.61
  112.0004 C5F2N- 1 112.0004 -0.66
  113.0208 C6H3F2- 1 113.0208 -0.43
  136.0002 C7F2N- 1 136.0004 -1.34
  140.9955 C7F3- 1 140.9958 -2.01
  154.9923 C5F5- 1 154.9926 -1.95
  156.0064 C7HF3N- 1 156.0067 -1.68
  178.9928 C7F5- 2 178.9926 1.59
  185.9971 C8F4N- 1 185.9972 -0.51
  206.0034 C8HF5N- 2 206.0035 -0.09
  226.0097 C8H2F6N- 2 226.0097 -0.06
  230.9987 C9F5N2- 1 230.9987 -0.27
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  73.0083 169887.4 12
  88.0003 195509.5 14
  93.0145 2602263.2 188
  112.0004 129145 9
  113.0208 924553.2 66
  136.0002 466132.1 33
  140.9955 114125.1 8
  154.9923 172789.4 12
  156.0064 540861.4 39
  178.9928 129402.6 9
  185.9971 13804669 999
  206.0034 6692049 484
  226.0097 1660416.6 120
  230.9987 665764.9 48
//