ACCESSION: MSBNK-Athens_Univ-AU268904
RECORD_TITLE: Clotrimazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.160 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$FOCUSED_ION: BASE_PEAK 277.078
MS$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$SPLASH: splash10-014i-0950000000-238374cca3a3fa426da0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0141 C8HN2+ 2 125.0134 5.07
  165.0688 C13H9+ 1 165.0699 -6.49
  166.0721 C12[13]CH9+ 1 166.0738 -10.15
  167.0756 C11[13]C2H9+ 1 167.0771 -9.41
  199.03 C13H8Cl+ 2 199.0309 -4.68
  200.0333 C12[13]CH8Cl+ 1 200.0348 -7.39
  201.0271 C13H8[37]Cl+ 1 201.0285 -6.97
  215.0845 C17H11+ 1 215.0855 -4.69
  226.0767 C18H10+ 1 226.0777 -4.27
  239.0847 C19H11+ 1 239.0855 -3.3
  240.0921 C19H12+ 1 240.0934 -5.37
  241.1007 C19H13+ 1 241.1012 -1.89
  242.1078 C19H14+ 1 242.109 -4.9
  243.1115 C18[13]CH14+ 1 243.1129 -5.83
  249.0457 C17H10Cl+ 2 249.0466 -3.3
  262.0533 C19H6N2+ 2 262.0525 3.05
  277.0772 C19H14Cl+ 2 277.0779 -2.2
  278.0805 C18[13]CH14Cl+ 1 278.0818 -4.5
  279.0746 C19H14[37]Cl+ 1 279.0755 -2.93
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  125.0141 13716 8
  165.0688 1539388 999
  166.0721 142116 92
  167.0756 8076 5
  199.03 166288 107
  200.0333 24392 15
  201.0271 50108 32
  215.0845 13440 8
  226.0767 14516 9
  239.0847 22844 14
  240.0921 24744 16
  241.1007 376500 244
  242.1078 374284 242
  243.1115 54852 35
  249.0457 10680 6
  262.0533 12960 8
  277.0772 88516 57
  278.0805 19388 12
  279.0746 25268 16
//