ACCESSION: MSBNK-Eawag-EQ01120957
RECORD_TITLE: Bistrifluron; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-000l-7900000000-42fcb4beef3b4eb2b06d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 0.06
  73.0084 C6H- 1 73.0084 -0.13
  74.0037 C5N- 1 74.0036 0.93
  88.0007 C3F2N- 1 88.0004 3.62
  93.0146 C6H2F- 1 93.0146 -0.52
  112.0006 C5F2N- 1 112.0004 1.25
  113.0207 C6H3F2- 1 113.0208 -1.17
  136.0004 C7F2N- 1 136.0004 -0.21
  140.9956 C7F3- 1 140.9958 -0.92
  154.9928 C5F5- 1 154.9926 1.49
  156.0069 C7HF3N- 1 156.0067 1.75
  178.9917 C7F5- 1 178.9926 -4.89
  185.997 C8F4N- 1 185.9972 -1.08
  206.0029 C8HF5N- 2 206.0035 -2.83
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0036 559392.7 150
  73.0084 894044.8 239
  74.0037 280756.6 75
  88.0007 213012.5 57
  93.0146 3170135 850
  112.0006 283371.6 76
  113.0207 175012.6 46
  136.0004 1346393.8 361
  140.9956 363983.5 97
  154.9928 235045.7 63
  156.0069 262569.5 70
  178.9917 174752.8 46
  185.997 3722190.5 999
  206.0029 429576.7 115
//