ACCESSION: MSBNK-Eawag-EQ01124107
RECORD_TITLE: Etaconazole; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11241

CH$NAME: Etaconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅Cl₂N₃O₂
CH$EXACT_MASS: 327.0541
CH$SMILES: CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl
CH$IUPAC: InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3
CH$LINK: CAS 7403-68-1
CH$LINK: CHEBI 4874
CH$LINK: KEGG C11293
CH$LINK: PUBCHEM CID:91673
CH$LINK: INCHIKEY DWRKFAJEBUWTQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82776

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-356
AC$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 9.806 min

MS$FOCUSED_ION: BASE_PEAK 328.0612
MS$FOCUSED_ION: PRECURSOR_M/Z 328.0614
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 3.11.0.1

PK$SPLASH: splash10-0ab9-5900000000-6550695c9280c8c7683d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.62
  55.0542 C4H7+ 1 55.0542 -0.09
  63.023 C5H3+ 1 63.0229 1.52
  70.0401 C2H4N3+ 1 70.04 1.42
  72.9838 C3H2Cl+ 1 72.984 -2.41
  89.0385 C7H5+ 1 89.0386 -0.6
  96.9841 C5H2Cl+ 1 96.984 1.87
  98.9996 C5H4Cl+ 1 98.9996 0.42
  108.9841 C6H2Cl+ 1 108.984 1.47
  122.9995 C7H4Cl+ 1 122.9996 -0.85
  124.0074 C7H5Cl+ 1 124.0074 -0.46
  132.9604 C5H3Cl2+ 1 132.9606 -1.84
  158.9762 C7H5Cl2+ 1 158.9763 -0.5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0386 1786354.2 45
  55.0542 12533359 316
  63.023 543431.2 13
  70.0401 2550408.5 64
  72.9838 2569260.2 64
  89.0385 14827919 374
  96.9841 1021145.4 25
  98.9996 10809160 272
  108.9841 1865835.6 47
  122.9995 26742210 674
  124.0074 10877988 274
  132.9604 4807894.5 121
  158.9762 39592416 999
//