MassBank Record: SM854903



 Clotrimazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM854903
RECORD_TITLE: Clotrimazole; 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8549

CH$NAME: Clotrimazole CH$NAME: 1-[(2-chlorophenyl)-diphenylmethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C22H17ClN2 CH$EXACT_MASS: 344.10803 CH$SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 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$LINK: CHEMSPIDER 2710
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 9.765 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.2056 MS$FOCUSED_ION: PRECURSOR_M/Z 345.1153 MS$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: splash10-00or-0391000000-e8d9d4c77703a87fdcd8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0024 C2H4ClN+ 1 77.0027 -4.01 165.07 C13H9+ 1 165.0699 0.93 199.0309 C13H8Cl+ 1 199.0309 0.19 231.0918 C16H11N2+ 1 231.0917 0.59 232.0992 C16H12N2+ 1 232.0995 -1.23 233.1074 C16H13N2+ 1 233.1073 0.37 241.1014 C19H13+ 1 241.1012 0.89 242.1094 C19H14+ 1 242.109 1.67 277.0782 C19H14Cl+ 1 277.0779 1.23 345.1154 C22H18ClN2+ 1 345.1153 0.32 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 77.0024 7317.3 16 165.07 257992.1 587 199.0309 36301.3 82 231.0918 76213.6 173 232.0992 61503.7 140 233.1074 32354.2 73 241.1014 43626.6 99 242.1094 56024.2 127 277.0782 438524.4 999 345.1154 130847.3 298 //