MassBank Record: SM860201



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


ACCESSION: SM860201
RECORD_TITLE: Miconazole; 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 8602

CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H14Cl4N2O CH$EXACT_MASS: 413.98602 CH$SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 CH$LINK: CAS 75319-47-0 CH$LINK: CHEBI 6923 CH$LINK: KEGG D00416 CH$LINK: PUBCHEM CID:4189 CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4044
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.885 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.1689 MS$FOCUSED_ION: PRECURSOR_M/Z 414.9933 MS$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: splash10-0bt9-0900500000-1a5805da9606edbe7e9a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0448 C3H5N2+ 1 69.0447 0.81 81.0447 C4H5N2+ 1 81.0447 0.06 82.0526 C4H6N2+ 1 82.0525 0.18 89.0386 C7H5+ 1 89.0386 0.3 98.9996 C5H4Cl+ 1 98.9996 -0.34 122.9996 C7H4Cl+ 1 122.9996 -0.04 124.0074 C7H5Cl+ 1 124.0074 -0.09 158.9763 C7H5Cl2+ 1 158.9763 -0.15 227.0136 C10H9Cl2N2+ 2 227.0137 -0.38 414.9933 C18H15Cl4N2O+ 1 414.9933 0.1 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 69.0448 7990168 60 81.0447 205342.8 1 82.0526 282100.8 2 89.0386 156654 1 98.9996 163172.4 1 122.9996 960875.6 7 124.0074 236430.7 1 158.9763 132705616 999 227.0136 2388990.5 17 414.9933 77040112 579 //