ACCESSION: MSBNK-Eawag-EQ01124102
RECORD_TITLE: Etaconazole; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-056r-4529000000-f00c577f50a1e78e1733
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.46
  55.0542 C4H7+ 1 55.0542 -0.37
  70.04 C2H4N3+ 1 70.04 -0.21
  158.9762 C7H5Cl2+ 1 158.9763 -0.22
  186.9714 C8H5Cl2O+ 1 186.9712 1.24
  204.9818 C8H7Cl2O2+ 1 204.9818 0.02
  245.0135 C11H11Cl2O2+ 1 245.0131 1.71
  259.0288 C12H13Cl2O2+ 1 259.0287 0.39
  328.0615 C14H16Cl2N3O2+ 1 328.0614 0.21
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.0386 458980.8 4
  55.0542 43914552 417
  70.04 4840140 46
  158.9762 54875912 521
  186.9714 3704562.5 35
  204.9818 25757706 244
  245.0135 1662415.5 15
  259.0288 6340635 60
  328.0615 105033280 999
//