ACCESSION: MSBNK-Athens_Univ-AU256805
RECORD_TITLE: Cyproconazole; 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 2568

CH$NAME: Cyproconazole
CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₈ClN₃O
CH$EXACT_MASS: 291.1138399
CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
CH$LINK: CAS 94361-06-5
CH$LINK: CHEBI 83748
CH$LINK: KEGG C18456
CH$LINK: PUBCHEM CID:86132
CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77706
CH$LINK: COMPTOX DTXSID0032601

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 10.049 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$FOCUSED_ION: BASE_PEAK 459.0861
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211
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$SPLASH: splash10-004i-0900000000-14c644705170192c2b28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0142 C7H6Cl+ 2 125.0153 -8.18
  126.0174 C6[13]CH6Cl+ 1 126.0192 -14.11
  127.0111 C7H6[37]Cl+ 1 127.0129 -13.93
  128.0146 C5H5ClN2+ 2 128.0136 8.35
  128.0588 C2H11ClN3O+ 1 128.0585 2.21
  129.0685 C10H9+ 2 129.0699 -10.42
  138.9938 C5H2ClN3+ 2 138.9932 4.35
  139.029 C9H3N2+ 2 139.0291 -0.78
  140.9905 C5H2[37]ClN3+ 1 140.9908 -2.08
  141.0693 C11H9+ 2 141.0699 -4.05
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  125.0142 24984 999
  126.0174 2812 112
  127.0111 9320 372
  128.0146 480 19
  128.0588 436 17
  129.0685 456 18
  138.9938 1124 44
  139.029 312 12
  140.9905 600 23
  141.0693 324 12
//