ACCESSION: MSBNK-Athens_Univ-AU251005
RECORD_TITLE: Bifonazol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.580 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$FOCUSED_ION: BASE_PEAK 311.1539
MS$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$SPLASH: splash10-016u-0690000000-046df3aab7713d962501
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.47
  116.0566 C8[13]CH7+ 1 116.0581 -12.94
  139.053 C11H7+ 1 139.0542 -8.63
  141.0689 C11H9+ 1 141.0699 -6.68
  142.0721 C10[13]CH9+ 1 142.0738 -11.64
  152.0608 C12H8+ 1 152.0621 -8.12
  163.0526 C13H7+ 1 163.0542 -9.83
  164.0606 C13H8+ 1 164.0621 -8.96
  165.0688 C13H9+ 1 165.0699 -6.49
  166.0735 C12[13]CH9+ 1 166.0738 -1.68
  167.0781 C11[13]C2H9+ 1 167.0771 5.66
  178.0766 C14H10+ 1 178.0777 -6.22
  202.0767 C16H10+ 1 202.0777 -4.92
  203.0817 C15[13]CH10+ 1 203.0816 0.55
  204.0903 C16H12+ 1 204.0934 -14.89
  215.0848 C17H11+ 1 215.0855 -3.51
  216.089 C16[13]CH11+ 1 216.0894 -2.12
  217.097 C17H13+ 1 217.1012 -19.23
  226.0768 C18H10+ 1 226.0777 -3.83
  227.0845 C18H11+ 1 227.0855 -4.58
  228.0926 C18H12+ 1 228.0934 -3.31
  229.0959 C17[13]CH12+ 1 229.0973 -5.84
  230.099 C16[13]C2H12+ 1 230.1006 -6.89
  239.0849 C19H11+ 1 239.0855 -2.71
  240.0917 C19H12+ 1 240.0934 -6.75
  241.1005 C19H13+ 1 241.1012 -2.8
  242.1067 C19H14+ 1 242.109 -9.37
  243.1148 C19H15+ 1 243.1168 -8.4
  244.1192 C18[13]CH15+ 1 244.1207 -6.29
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  115.0538 150756 106
  116.0566 18392 13
  139.053 11784 8
  141.0689 250664 177
  142.0721 23368 16
  152.0608 22060 15
  163.0526 13668 9
  164.0606 36040 25
  165.0688 1410548 999
  166.0735 215284 152
  167.0781 19004 13
  178.0766 26460 18
  202.0767 117636 83
  203.0817 29148 20
  204.0903 9152 6
  215.0848 226620 160
  216.089 49300 34
  217.097 7580 5
  226.0768 54896 38
  227.0845 161728 114
  228.0926 1089384 771
  229.0959 162516 115
  230.099 11512 8
  239.0849 68572 48
  240.0917 54776 38
  241.1005 618584 438
  242.1067 254304 180
  243.1148 121712 86
  244.1192 21832 15
//