ACCESSION: MSBNK-Athens_Univ-AU258601
RECORD_TITLE: Difenoconazole; 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 2586

CH$NAME: Difenoconazole
CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₇Cl₂N₃O₃
CH$EXACT_MASS: 405.0646968
CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
CH$LINK: CAS 119446-68-3
CH$LINK: CHEBI 81760
CH$LINK: KEGG C18459
CH$LINK: PUBCHEM CID:86173
CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77730
CH$LINK: COMPTOX DTXSID4032372

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.599 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$FOCUSED_ION: BASE_PEAK 528.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
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$SPLASH: splash10-0a4r-0930800000-a479da71a4305469d74a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0486 C8H6N+ 3 116.0495 -7.77
  131.0716 Cl2H17N2O+ 5 131.0712 2.58
  132.0796 Cl2H18N2O+ 5 132.0791 3.82
  162.0897 C4H17ClNO3+ 4 162.0891 3.5
  186.0515 C2H16Cl2N2O3+ 4 186.0532 -9.32
  206.0803 C11H12NO3+ 4 206.0812 -4.17
  337.0387 C17H15Cl2O3+ 3 337.0393 -1.63
  406.0722 C19H18Cl2N3O3+ 1 406.072 0.45
  407.0751 C18[13]CH18Cl2N3O3+ 1 407.0759 -1.91
  408.0692 C19H18Cl[37]ClN3O3+ 1 408.0696 -0.97
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  116.0486 17464 31
  131.0716 11428 20
  132.0796 13480 24
  162.0897 16340 29
  186.0515 552256 999
  206.0803 255468 462
  337.0387 7252 13
  406.0722 325936 589
  407.0751 71396 129
  408.0692 195268 353
//