ACCESSION: MSBNK-Eawag-EQ01124109
RECORD_TITLE: Etaconazole; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0079-9100000000-eae6200f85da9197486c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.69
  55.0542 C4H7+ 1 55.0542 -1.06
  62.0152 C5H2+ 1 62.0151 1.53
  63.0229 C5H3+ 1 63.0229 0
  70.04 C2H4N3+ 1 70.04 0.44
  72.9839 C3H2Cl+ 1 72.984 -0.32
  74.0151 C6H2+ 1 74.0151 -0.68
  75.023 C6H3+ 1 75.0229 1.3
  88.0307 C7H4+ 1 88.0308 -1.08
  89.0385 C7H5+ 1 89.0386 -0.43
  96.9839 C5H2Cl+ 1 96.984 -0.81
  98.9996 C5H4Cl+ 1 98.9996 -0.5
  108.9838 C6H2Cl+ 1 108.984 -1.05
  122.9994 C7H4Cl+ 1 122.9996 -1.53
  124.0077 C7H5Cl+ 1 124.0074 2.25
  132.9608 C5H3Cl2+ 1 132.9606 0.91
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 576784.8 15
  55.0542 833642.3 22
  62.0152 2446047.2 65
  63.0229 10343513 278
  70.04 959725.2 25
  72.9839 20912464 563
  74.0151 7293457 196
  75.023 1615760.5 43
  88.0307 2383114.8 64
  89.0385 37073056 999
  96.9839 5287924 142
  98.9996 5738281 154
  108.9838 6386129 172
  122.9994 5827073.5 157
  124.0077 1422870.5 38
  132.9608 1971970 53
//