ACCESSION: MSBNK-Eawag-EQ01124108
RECORD_TITLE: Etaconazole; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00dr-9500000000-3c897d35af045b130019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.82
  55.0542 C4H7+ 1 55.0542 -1.13
  63.023 C5H3+ 1 63.0229 0.73
  70.04 C2H4N3+ 1 70.04 -0.21
  72.9839 C3H2Cl+ 1 72.984 -0.85
  74.0152 C6H2+ 1 74.0151 1.18
  75.0229 C6H3+ 1 75.0229 -0.83
  88.0308 C7H4+ 1 88.0308 0.65
  89.0385 C7H5+ 1 89.0386 -0.51
  96.9838 C5H2Cl+ 1 96.984 -1.36
  98.9995 C5H4Cl+ 1 98.9996 -0.73
  108.984 C6H2Cl+ 1 108.984 0.7
  122.9995 C7H4Cl+ 1 122.9996 -0.85
  124.0073 C7H5Cl+ 1 124.0074 -1.2
  132.9608 C5H3Cl2+ 1 132.9606 1.37
  144.9602 C6H3Cl2+ 1 144.9606 -3.17
  158.9765 C7H5Cl2+ 1 158.9763 1.13
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0385 900068.2 25
  55.0542 3155934.2 90
  63.023 3373093 96
  70.04 1420575.5 40
  72.9839 12776707 364
  74.0152 1822811.8 52
  75.0229 685197.6 19
  88.0308 1668814.2 47
  89.0385 34998224 999
  96.9838 3680091.2 105
  98.9995 10246517 292
  108.984 6326275.5 180
  122.9995 18036376 514
  124.0073 6566369 187
  132.9608 3563388.8 101
  144.9602 835443.3 23
  158.9765 6647382 189
//