ACCESSION: MSBNK-UFZ-WANA2406155BE0PH
RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00kf-1390000000-97a05b754b3dae3d6a9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0544 C7H7+ 1 91.0542 1.37
  115.0544 C9H7+ 1 115.0542 1.64
  141.07 C11H9+ 1 141.0699 1.06
  165.0701 C13H9+ 1 165.0699 1.42
  202.0781 C16H10+ 1 202.0777 1.89
  215.0856 C17H11+ 1 215.0855 0.57
  228.0936 C18H12+ 1 228.0934 0.98
  241.1015 C19H13+ 1 241.1012 1.53
  242.1094 C19H14+ 1 242.109 1.53
  243.1171 C19H15+ 1 243.1168 0.97
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.0544 29547.9 352
  115.0544 18551.9 221
  141.07 4296.5 51
  165.0701 42335.4 504
  202.0781 3230.8 38
  215.0856 10350.1 123
  228.0936 33305.1 397
  241.1015 12513.5 149
  242.1094 5194.9 61
  243.1171 83779.9 999
//