ACCESSION: MSBNK-UFZ-WANA0592237762PH
RECORD_TITLE: Miconazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 413.986023788
CH$SMILES: ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=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 22916-47-8
CH$LINK: CHEBI 82892
CH$LINK: KEGG D00416
CH$LINK: PUBCHEM CID:4189
CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4044
CH$LINK: COMPTOX DTXSID6023319

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.850 min

MS$FOCUSED_ION: BASE_PEAK 204.1389
MS$FOCUSED_ION: PRECURSOR_M/Z 414.9933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 860885.12
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 3.11.2

PK$SPLASH: splash10-0a4i-0900000000-f159f16c58bc0b80b11f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0448 C3H5N2+ 1 69.0447 1.44
  82.0527 C4H6N2+ 1 82.0525 1.35
  98.9999 C5H4Cl+ 1 98.9996 2.7
  123 C7H4Cl+ 1 122.9996 3
  124.0078 C7H5Cl+ 1 124.0074 3.22
  132.961 C5H3Cl2+ 1 132.9606 3.12
  158.9768 C7H5Cl2+ 1 158.9763 3.24
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  69.0448 7865.7 17
  82.0527 1802.4 4
  98.9999 3933.9 8
  123 30198.2 68
  124.0078 8732.5 19
  132.961 3226.6 7
  158.9768 440700.2 999
//