ACCESSION: MSBNK-Athens_Univ-AU268905
RECORD_TITLE: Clotrimazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2689

CH$NAME: Clotrimazole
CH$NAME: 1-[(2-chlorophenyl)-diphenylmethyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇ClN₂
CH$EXACT_MASS: 344.1080262
CH$SMILES: ClC1=CC=CC=C1C(N1C=CN=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
CH$LINK: CAS 23593-75-1
CH$LINK: CHEBI 3764
CH$LINK: KEGG D00282
CH$LINK: PUBCHEM CID:2812
CH$LINK: INCHIKEY VNFPBHJOKIVQEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2710
CH$LINK: COMPTOX DTXSID7029871

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 11.194 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$FOCUSED_ION: BASE_PEAK 277.0781
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1153
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$SPLASH: splash10-014i-0950000000-ae6bb2522041d7240b20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0141 C8HN2+ 2 125.0134 5.34
  163.0528 C13H7+ 1 163.0542 -8.49
  164.0603 C13H8+ 1 164.0621 -10.38
  165.0688 C13H9+ 1 165.0699 -6.6
  166.0721 C12[13]CH9+ 1 166.0738 -10.36
  167.0756 C11[13]C2H9+ 1 167.0771 -9.32
  199.03 C13H8Cl+ 2 199.0309 -4.72
  200.0332 C12[13]CH8Cl+ 1 200.0348 -8.15
  201.027 C13H8[37]Cl+ 1 201.0285 -7.69
  215.0843 C17H11+ 1 215.0855 -5.56
  226.0767 C18H10+ 1 226.0777 -4.38
  227.0825 C18H11+ 1 227.0855 -13.41
  239.0848 C19H11+ 1 239.0855 -2.99
  240.0918 C19H12+ 1 240.0934 -6.57
  241.1006 C19H13+ 1 241.1012 -2.34
  242.1065 C19H14+ 1 242.109 -10.2
  243.1106 C18[13]CH14+ 1 243.1129 -9.37
  249.0454 C18H5N2+ 2 249.0447 2.68
  262.0534 C19H6N2+ 2 262.0525 3.23
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  125.0141 8772 9
  163.0528 9320 9
  164.0603 16184 16
  165.0688 969476 999
  166.0721 101196 104
  167.0756 5324 5
  199.03 145388 149
  200.0332 19188 19
  201.027 42328 43
  215.0843 23472 24
  226.0767 31356 32
  227.0825 11756 12
  239.0848 69348 71
  240.0918 49532 51
  241.1006 361820 372
  242.1065 138220 142
  243.1106 18452 19
  249.0454 5608 5
  262.0534 10884 11
//