ACCESSION: MSBNK-Eawag-EQ01124104
RECORD_TITLE: Etaconazole; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-3900000000-3db58f8caad2121b5e92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -2.33
  55.0542 C4H7+ 1 55.0542 -0.16
  70.04 C2H4N3+ 1 70.04 -0.32
  158.9762 C7H5Cl2+ 1 158.9763 -0.31
  172.9559 C7H3Cl2O+ 1 172.9555 1.85
  186.9708 C8H5Cl2O+ 1 186.9712 -2.02
  190.9664 C7H5Cl2O2+ 1 190.9661 1.41
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  53.0385 1662486.4 13
  55.0542 44905820 373
  70.04 3758502.8 31
  158.9762 120043000 999
  172.9559 3391299.5 28
  186.9708 1774202.5 14
  190.9664 2100463 17
//