ACCESSION: MSBNK-Eawag-EA032910
RECORD_TITLE: Clotrimazole; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 329

CH$NAME: Clotrimazole
CH$NAME: 1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole
CH$NAME: 1-[(2-chlorophenyl)-diphenyl-methyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₁₇ClN₂
CH$EXACT_MASS: 344.1080
CH$SMILES: ClC1=C(C=CC=C1)C(N2C=CN=C2)(C3=CC=CC=C3)C4=CC=CC=C4
CH$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$LINK: HMDB HMDB01922
CH$LINK: KEGG C06922
CH$LINK: PUBCHEM CID:2812
CH$LINK: INCHIKEY VNFPBHJOKIVQEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2710
CH$LINK: COMPTOX DTXSID7029871

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 277.079
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-016r-0960000000-5b3632c056ca1c0fa601
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0698 C13H9+ 1 165.0699 -0.59
  278.0835 C20H10N2+ 1 278.0838 -1.37
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  165.0698 3216 999
  278.0835 2314.8 719
//