ACCESSION: MSBNK-CASMI_2016-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, 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 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$LINK: CHEMSPIDER 4044
CH$LINK: COMPTOX DTXSID6023319

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 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
//