MassBank Record: MSBNK-Athens_Univ-AU268903
ACCESSION: MSBNK-Athens_Univ-AU268903
RECORD_TITLE: Clotrimazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.178 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$FOCUSED_ION: BASE_PEAK 277.0782
MS$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: splash10-00or-0490000000-3100e8a728e1a6f611e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
125.0141 C8HN2+ 2 125.0134 5.51
165.069 C13H9+ 1 165.0699 -5.28
166.0722 C12[13]CH9+ 1 166.0738 -9.65
199.0303 C13H8Cl+ 2 199.0309 -2.89
200.0339 C12[13]CH8Cl+ 1 200.0348 -4.73
201.0269 C13H8[37]Cl+ 1 201.0285 -7.79
241.101 C19H13+ 1 241.1012 -0.69
242.1084 C19H14+ 1 242.109 -2.42
243.1117 C18[13]CH14+ 1 243.1129 -5.07
249.047 C17H10Cl+ 2 249.0466 1.84
262.0538 C18H11Cl+ 2 262.0544 -2.33
277.0779 C19H14Cl+ 2 277.0779 0.01
278.0811 C18[13]CH14Cl+ 1 278.0818 -2.2
279.0753 C19H14[37]Cl+ 1 279.0755 -0.55
280.0784 C17H13ClN2+ 1 280.0762 7.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
125.0141 7284 7
165.069 787780 771
166.0722 78936 77
199.0303 72460 70
200.0339 9196 9
201.0269 21940 21
241.101 138120 135
242.1084 191476 187
243.1117 33952 33
249.047 5784 5
262.0538 5772 5
277.0779 1020068 999
278.0811 175720 172
279.0753 248872 243
280.0784 32068 31
//