ACCESSION: MSBNK-Eawag-EQ01125005
RECORD_TITLE: Fenfuram; LC-ESI-QFT; MS2; CE: 75%; 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 11250

CH$NAME: Fenfuram
CH$NAME: 2-methyl-N-phenylfuran-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁NO₂
CH$EXACT_MASS: 201.0790
CH$SMILES: CC1=C(C=CO1)C(=O)NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C12H11NO2/c1-9-11(7-8-15-9)12(14)13-10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)
CH$LINK: CAS 71724-31-7
CH$LINK: CHEBI 81994
CH$LINK: KEGG C18833
CH$LINK: PUBCHEM CID:90590
CH$LINK: INCHIKEY JFSPBVWPKOEZCB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 81792

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 45-227
AC$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 6.105 min

MS$FOCUSED_ION: BASE_PEAK 202.0861
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863
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$SPLASH: splash10-0a4i-0900000000-3a6d02815b10ef158539
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.26
  55.0542 C4H7+ 1 55.0542 -0.3
  67.0178 C4H3O+ 1 67.0178 -0.02
  77.0385 C6H5+ 1 77.0386 -1.04
  81.0334 C5H5O+ 1 81.0335 -1.37
  83.0493 C5H7O+ 1 83.0491 2.25
  92.0494 C6H6N+ 1 92.0495 -0.75
  94.065 C6H8N+ 1 94.0651 -1.42
  109.0284 C6H5O2+ 1 109.0284 -0.23
  120.0445 C7H6NO+ 1 120.0444 0.99
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0386 2067376 6
  55.0542 2455416.2 8
  67.0178 1353107 4
  77.0385 2796074.8 9
  81.0334 1282585.5 4
  83.0493 4294690 14
  92.0494 6978850 23
  94.065 961714 3
  109.0284 297666016 999
  120.0445 2615910.5 8
//