ACCESSION: MSBNK-Athens_Univ-AU251003
RECORD_TITLE: Bifonazol; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2510

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: 310.1469986
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.586 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 311.1543
MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0090000000-f6d1be1532b2c7f0feb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.62
  141.0688 C11H9+ 1 141.0699 -7.94
  165.0689 C13H9+ 1 165.0699 -5.96
  166.0727 C12[13]CH9+ 1 166.0738 -6.63
  202.0768 C16H10+ 1 202.0777 -4.63
  215.0847 C17H11+ 1 215.0855 -3.64
  216.0882 C16[13]CH11+ 1 216.0894 -5.88
  227.0847 C18H11+ 1 227.0855 -3.8
  228.093 C18H12+ 1 228.0934 -1.75
  229.0961 C17[13]CH12+ 1 229.0973 -5.06
  241.1009 C19H13+ 1 241.1012 -1.28
  242.1068 C19H14+ 1 242.109 -9.08
  243.1173 C19H15+ 1 243.1168 2.02
  244.12 C18[13]CH15+ 1 244.1207 -2.91
  245.1231 C17[13]C2H15+ 1 245.1241 -3.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.0537 51952 20
  141.0688 24008 9
  165.0689 312664 124
  166.0727 42656 17
  202.0768 26832 10
  215.0847 100484 40
  216.0882 18116 7
  227.0847 14664 5
  228.093 329592 131
  229.0961 52408 20
  241.1009 114076 45
  242.1068 50220 20
  243.1173 2502484 999
  244.12 849544 339
  245.1231 54760 21
//