ACCESSION: MSBNK-Eawag-EQ00008607
RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 86
CH$NAME: Cyproconazole
CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEMSPIDER 77706
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.179 min
MS$FOCUSED_ION: BASE_PEAK 292.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 470547414.98
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-9100000000-ea64af9dae0f4c65d671
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.05
  65.0386 C5H5+ 1 65.0386 0.46
  70.04 C2H4N3+ 1 70.04 0.05
  72.9839 C3H2Cl+ 1 72.984 -0.12
  75.0229 C6H3+ 1 75.0229 -0.38
  89.0386 C7H5+ 1 89.0386 -0.02
  90.0464 C7H6+ 1 90.0464 0.52
  98.9996 C5H4Cl+ 1 98.9996 0.05
  125.0153 C7H6Cl+ 1 125.0153 0.4
  129.0101 C6H6ClO+ 1 129.0102 -0.69
  139.0056 C6H4ClN2+ 2 139.0058 -0.82
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0229 5329047.5 57
  65.0386 1733945.6 18
  70.04 92670872 999
  72.9839 2279121.8 24
  75.0229 3088542.8 33
  89.0386 25745840 277
  90.0464 9522723 102
  98.9996 14647122 157
  125.0153 30365234 327
  129.0101 1069818.2 11
  139.0056 1297882.6 13
//
