ACCESSION: MSBNK-UFZ-WANA015705070APH
RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Epoxiconazole
CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole
CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₃ClFN₃O
CH$EXACT_MASS: 329.073117936
CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1
CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2
CH$LINK: CAS 135319-73-2
CH$LINK: CHEBI 83758
CH$LINK: PUBCHEM CID:3317081
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2564795
CH$LINK: COMPTOX DTXSID901034223

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.886 min

MS$FOCUSED_ION: BASE_PEAK 330.081
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35596012
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 3.11.2

PK$SPLASH: splash10-00di-0900000000-db09802f0c9fa2469b40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0397 C2H4N3+ 1 70.04 -3.59
  113.0156 C6H6Cl+ 2 113.0153 2.89
  121.0447 C8H6F+ 1 121.0448 -0.68
  123.0239 C7H4FO+ 2 123.0241 -1.02
  129.0445 C8H5N2+ 1 129.0447 -2.06
  138.9945 C7H4ClO+ 2 138.9945 0.08
  141.0101 C7H6ClO+ 2 141.0102 -0.7
  190.0776 C10H9FN3+ 2 190.0775 0.41
  233.0527 C14H11ClF+ 1 233.0528 -0.44
  261.0475 C15H11ClFO+ 2 261.0477 -0.92
  330.0801 C17H14ClFN3O+ 1 330.0804 -0.91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0397 80511.8 75
  113.0156 1595.6 1
  121.0447 1063876.9 999
  123.0239 276434.7 259
  129.0445 6627.9 6
  138.9945 14475.4 13
  141.0101 156681.7 147
  190.0776 3857.4 3
  233.0527 3567.3 3
  261.0475 4606.6 4
  330.0801 118179.6 110
//