ACCESSION: MSBNK-Athens_Univ-AU268906
RECORD_TITLE: Clotrimazole; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.8 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.5-33.8 eV
AC$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 11.151 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$FOCUSED_ION: BASE_PEAK 277.0783
MS$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$SPLASH: splash10-004i-0390000000-dd8ed66319a21b655f55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0155 C7H6Cl+ 2 125.0153 1.79
  165.0696 C13H9+ 1 165.0699 -1.6
  166.0729 C12[13]CH9+ 1 166.0738 -5.56
  199.0309 C13H8Cl+ 2 199.0309 -0.25
  200.0343 C12[13]CH8Cl+ 1 200.0348 -2.71
  201.0273 C13H8[37]Cl+ 1 201.0285 -5.8
  241.1017 C19H13+ 1 241.1012 2.17
  242.1092 C19H14+ 1 242.109 0.75
  243.1123 C18[13]CH14+ 1 243.1129 -2.49
  249.0471 C17H10Cl+ 2 249.0466 2.36
  262.0552 C18H11Cl+ 2 262.0544 3.21
  277.0782 C19H14Cl+ 2 277.0779 1.18
  278.0819 C18[13]CH14Cl+ 1 278.0818 0.64
  279.0756 C19H14[37]Cl+ 1 279.0755 0.57
  280.0788 C17H13ClN2+ 1 280.0762 9.24
  327.0796 C22H14ClN+ 1 327.0809 -4.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  125.0155 4416 6
  165.0696 414400 652
  166.0729 48932 77
  199.0309 49416 77
  200.0343 7412 11
  201.0273 14020 22
  241.1017 105756 166
  242.1092 126208 198
  243.1123 21164 33
  249.0471 3848 6
  262.0552 3284 5
  277.0782 634556 999
  278.0819 140644 221
  279.0756 214192 337
  280.0788 33056 52
  327.0796 5068 7
//