ACCESSION: MSBNK-CASMI_2016-SM849101
RECORD_TITLE: Bifonazol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8491

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: 310.14700
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.695 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0190000000-e6d6c0b5fe503dddd253
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.25
  115.0543 C9H7+ 1 115.0542 0.4
  141.0698 C11H9+ 1 141.0699 -0.48
  165.0699 C13H9+ 1 165.0699 0.37
  166.0777 C13H10+ 1 166.0777 0.21
  178.0776 C14H10+ 1 178.0777 -0.6
  202.0774 C16H10+ 1 202.0777 -1.52
  215.0856 C17H11+ 1 215.0855 0.49
  227.0857 C18H11+ 1 227.0855 0.81
  228.0934 C18H12+ 1 228.0934 0.09
  241.1011 C19H13+ 1 241.1012 -0.18
  242.1091 C19H14+ 1 242.109 0.6
  243.1169 C19H15+ 1 243.1168 0.5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0542 15924800 98
  115.0543 8467265 52
  141.0698 1662505.6 10
  165.0699 17350806 107
  166.0777 343169.6 2
  178.0776 436473.6 2
  202.0774 1288176.6 7
  215.0856 5367623 33
  227.0857 1032362.1 6
  228.0934 15059243 93
  241.1011 5444254.5 33
  242.1091 1936333.8 11
  243.1169 161667568 999
//