ACCESSION: MSBNK-Athens_Univ-AU257405
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; CE: 50 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$EXACT_MASS: 329.0731179
CH$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 DTXSID1040372

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.350 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$FOCUSED_ION: BASE_PEAK 330.0801
MS$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$SPLASH: splash10-00di-0900000000-bb2c4e7ca6ae9b6ff2c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0358 C8H5F+ 3 120.037 -10.03
  121.0441 C8H6F+ 3 121.0448 -6.03
  122.0471 C7[13]CH6F+ 1 122.0487 -13.05
  123.0231 C10H3+ 4 123.0229 1.11
  124.0263 C9[13]CH3+ 1 124.0268 -4.17
  138.9932 C2H3ClFN3O+ 3 138.9943 -7.88
  140.9914 C2H3[37]ClFN3O+ 1 140.9919 -3.47
  141.0085 C5H4ClN3+ 4 141.0088 -2.15
  142.013 C8H2N2O+ 1 142.0162 -22.26
  143.0067 C5H4[37]ClN3+ 1 143.0064 2.24
  150.0302 C11H4N+ 1 150.0338 -24.02
  176.0599 C6H11ClN3O+ 5 176.0585 8.01
  177.0681 C9H8FN3+ 5 177.0697 -9.15
  178.0768 C9H9FN3+ 5 178.0775 -4.18
  183.0585 C10H12ClO+ 5 183.0571 7.63
  184.0651 C10H13ClO+ 5 184.0649 0.94
  196.0677 C14H9F+ 5 196.0683 -2.93
  197.0742 C11H14ClO+ 5 197.0728 7.28
  198.0799 C6H14ClFN3O+ 4 198.0804 -2.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.0358 2004 18
  121.0441 109380 999
  122.0471 11172 102
  123.0231 26516 242
  124.0263 3140 28
  138.9932 3156 28
  140.9914 1356 12
  141.0085 3636 33
  142.013 704 6
  143.0067 1096 10
  150.0302 1152 10
  176.0599 892 8
  177.0681 904 8
  178.0768 912 8
  183.0585 1884 17
  184.0651 596 5
  196.0677 5972 54
  197.0742 2744 25
  198.0799 720 6
//