ACCESSION: MSBNK-Athens_Univ-AU258605
RECORD_TITLE: Difenoconazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.555 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$FOCUSED_ION: BASE_PEAK 306.1036
MS$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$SPLASH: splash10-0udi-0390000000-60dbf5b1f5613fe87912
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0611 CH16Cl2NO+ 5 128.0603 6.21
  129.0687 CH17Cl2NO+ 5 129.0682 4
  141.009 C5H4ClN3+ 6 141.0088 1.51
  143.0058 C5H4[37]ClN3+ 1 143.0064 -4.45
  145.0244 CH8ClN3O3+ 3 145.0249 -3.55
  152.0608 C3H16Cl2NO+ 5 152.0603 2.74
  153.0682 C6H14ClO2+ 5 153.0677 3.18
  154.0717 C5[13]CH14ClO2+ 1 154.0716 0.56
  164.0375 C11H4N2+ 6 164.0369 3.45
  169.0635 C10H7N3+ 7 169.0634 0.38
  179.0599 C5H17Cl2O2+ 6 179.06 -0.72
  181.0637 C11H7N3+ 7 181.0634 1.14
  182.0674 C10[13]CH7N3+ 1 182.0674 0.19
  187.0297 C12H8Cl+ 6 187.0309 -6.39
  188.0377 C12H9Cl+ 6 188.0387 -5.6
  189.0275 C12H8[37]Cl+ 1 189.0285 -5.45
  189.0406 C11[13]CH9Cl+ 1 189.0426 -10.51
  190.0344 C12H9[37]Cl+ 1 190.0363 -9.98
  191.0378 C10H8ClN2+ 5 191.0371 3.98
  202.0163 C13H2N2O+ 7 202.0162 0.86
  208.9906 C12H2ClN2+ 4 208.9901 2.35
  215.0253 C13H8ClO+ 7 215.0258 -2.64
  216.0317 C11H7ClN3+ 7 216.0323 -2.75
  217.0229 C13H8[37]ClO+ 1 217.0234 -2.33
  218.0294 C11H7[37]ClN3+ 1 218.0299 -2.31
  223.0067 C13H4ClN2+ 6 223.0058 4.41
  224.0092 C12[13]CH4ClN2+ 1 224.0097 -1.83
  225.0037 C13H4[37]ClN2+ 1 225.0034 1.74
  226.0069 C10H8Cl2N2+ 6 226.0059 4.6
  251.0022 C11H7Cl2N3+ 5 251.0012 4.28
  252.005 C10[13]CH7Cl2N3+ 1 252.0051 -0.27
  252.9992 C11H7Cl[37]ClN3+ 1 252.9988 1.57
  254.0017 C11H8Cl2N2O+ 4 254.0008 3.47
  254.9959 C10H7Cl2N3O+ 5 254.9961 -0.51
  264.981 C11H5Cl2N3O+ 4 264.9804 2.24
  265.9845 C10[13]CH5Cl2N3O+ 1 265.9843 0.74
  266.9781 C11H5Cl[37]ClN3O+ 1 266.978 0.24
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  128.0611 1856 5
  129.0687 5760 17
  141.009 21272 64
  143.0058 5188 15
  145.0244 1728 5
  152.0608 41536 126
  153.0682 31072 94
  154.0717 3340 10
  164.0375 1908 5
  169.0635 1964 5
  179.0599 1812 5
  181.0637 25548 77
  182.0674 3864 11
  187.0297 26816 81
  188.0377 97276 296
  189.0275 5608 17
  189.0406 13468 41
  190.0344 21736 66
  191.0378 2028 6
  202.0163 3884 11
  208.9906 2164 6
  215.0253 13492 41
  216.0317 9888 30
  217.0229 3004 9
  218.0294 2416 7
  223.0067 41168 125
  224.0092 5380 16
  225.0037 22104 67
  226.0069 2028 6
  251.0022 327348 999
  252.005 39044 119
  252.9992 177308 541
  254.0017 14804 45
  254.9959 2940 8
  264.981 34884 106
  265.9845 5696 17
  266.9781 19268 58
//