MassBank Record: AU257401

Home Search Record Index Data Privacy Imprint

Epoxiconazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU257401
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2574

CH$NAME: Epoxiconazole
CH$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$EXACT_MASS: 329.07311789999999973588273860514163970947265625
CH$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: CHEMSPIDER 2564795
CH$LINK: COMPTOX DTXSID1040372
CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3317081

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.345 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 330.0803
MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0009000000-c249423a5cecccdbadcd
PK$ANNOTATION: 121.0438 C8H6F+ 3 121.0448 -7.89
  123.0231 C10H3+ 4 123.0229 1.29
  141.0087 C5H4ClN3+ 4 141.0088 -0.6
  330.0803 C17H14ClFN3O+ 1 330.0804 -0.24
  331.0835 C16[13]CH14ClFN3O+ 1 331.0843 -2.27
  332.0778 C17H14[37]ClFN3O+ 1 332.078 -0.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  121.0438 52880 43
  123.0231 27860 22
  141.0087 13880 11
  330.0803 1227032 999
  331.0835 198844 161
  332.0778 307096 250
//