ACCESSION: MSBNK-Eawag-EQ00352504
RECORD_TITLE: Fuberidazole; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3525

CH$NAME: Fuberidazole
CH$NAME: 2-(furan-2-yl)-1H-benzimidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₈N₂O
CH$EXACT_MASS: 184.0636629
CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
CH$IUPAC: InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
CH$LINK: CAS 3878-19-1
CH$LINK: CHEBI 81926
CH$LINK: KEGG C18737
CH$LINK: PUBCHEM CID:19756
CH$LINK: INCHIKEY UYJUZNLFJAWNEZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18609

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-210
AC$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 3.518 min

MS$FOCUSED_ION: BASE_PEAK 185.0706
MS$FOCUSED_ION: PRECURSOR_M/Z 185.0709
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 3.15.1.1

PK$SPLASH: splash10-052r-0900000000-f5e1e22917e081547fcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0682 C10H8N2+ 1 156.0682 0.15
  157.0759 C10H9N2+ 1 157.076 -0.79
  185.0707 C11H9N2O+ 1 185.0709 -1.29
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  156.0682 15478902 59
  157.0759 140899344 545
  185.0707 258161552 999
//