ACCESSION: MSBNK-Eawag-EQ01120907
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-477
AC$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 14.717 min

MS$FOCUSED_ION: BASE_PEAK 360.3621
MS$FOCUSED_ION: PRECURSOR_M/Z 447.0141
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$SPLASH: splash10-01ox-3900000000-dbe74f192e04e48c125d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.44
  93.0138 C6H2F+ 1 93.0135 2.95
  113.0196 C6H3F2+ 1 113.0197 -0.79
  141.0143 C7H3F2O+ 1 141.0146 -2.81
  141.0261 C6H3F2N2+ 1 141.0259 1.28
  148.0305 C4H5F5+ 2 148.0306 -0.75
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.0229 110515.6 742
  93.0138 10915.3 73
  113.0196 43201.8 290
  141.0143 74496.9 500
  141.0261 148657.6 999
  148.0305 10021.2 67
//