ACCESSION: MSBNK-Athens_Univ-AU257404
RECORD_TITLE: Epoxiconazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.309 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$FOCUSED_ION: BASE_PEAK 330.0799
MS$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$SPLASH: splash10-00di-0900000000-ec214cd3661aad79fce0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0363 C8H5F+ 3 120.037 -5.93
  121.0441 C8H6F+ 3 121.0448 -5.82
  122.0472 C7[13]CH6F+ 1 122.0487 -12.48
  123.0232 C5H2FN3+ 4 123.0227 3.6
  124.0264 C4[13]CH2FN3+ 1 124.0266 -1.92
  137.014 C6H2FN2O+ 5 137.0146 -3.94
  138.9932 C5H2ClN3+ 3 138.9932 0.34
  140.9907 C5H2[37]ClN3+ 1 140.9908 -0.35
  141.0092 C5H4ClN3+ 4 141.0088 2.46
  142.0121 C4[13]CH4ClN3+ 1 142.0127 -4.56
  143.0063 C5H4[37]ClN3+ 1 143.0064 -1.19
  149.0584 C7H7N3O+ 2 149.0584 0.27
  165.0534 C12H7N+ 1 165.0573 -23.38
  183.0591 C13H8F+ 5 183.0605 -7.2
  196.0665 C11H13ClO+ 5 196.0649 7.78
  197.0739 C11H14ClO+ 5 197.0728 5.59
  198.0813 C6H14ClFN3O+ 4 198.0804 4.34
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  120.0363 1788 7
  121.0441 249572 999
  122.0472 21824 87
  123.0232 64468 258
  124.0264 4852 19
  137.014 1284 5
  138.9932 7076 28
  140.9907 2108 8
  141.0092 14648 58
  142.0121 1268 5
  143.0063 5332 21
  149.0584 1320 5
  165.0534 2764 11
  183.0591 1644 6
  196.0665 5652 22
  197.0739 2956 11
  198.0813 2440 9
//