ACCESSION: MSBNK-UFZ-WANA240611C9CFPH
RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Bifonazol
CH$NAME: Bifonazole
CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₈N₂
CH$EXACT_MASS: 310.146998576
CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
CH$LINK: CAS 60628-96-8
CH$LINK: CHEBI 78692
CH$LINK: KEGG D01775
CH$LINK: PUBCHEM CID:2378
CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2287
CH$LINK: COMPTOX DTXSID9045631

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.600 min

MS$FOCUSED_ION: BASE_PEAK 311.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16178534
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 3.11.2

PK$SPLASH: splash10-0006-0090000000-1e1506874dbd4165c1e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.03
  115.0542 C9H7+ 1 115.0542 -0.15
  165.0697 C13H9+ 1 165.0699 -1.17
  215.0859 C17H11+ 1 215.0855 1.63
  243.1168 C19H15+ 1 243.1168 -0.1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0542 3062.7 11
  115.0542 1785.5 6
  165.0697 3583.5 13
  215.0859 1692.9 6
  243.1168 263946.3 999
//