ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 2710
CH$LINK: COMPTOX DTXSID7029871

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//