ACCESSION: MSBNK-Eawag-EQ00008608
RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-9000000000-a775daaefa30282f679c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.3
  63.0229 C5H3+ 1 63.0229 0.13
  64.0308 C5H4+ 1 64.0308 0.28
  65.0386 C5H5+ 1 65.0386 0.69
  70.04 C2H4N3+ 1 70.04 0.05
  72.984 C3H2Cl+ 1 72.984 -0.02
  74.0151 C6H2+ 1 74.0151 0.52
  74.9996 C3H4Cl+ 1 74.9996 0.11
  75.0229 C6H3+ 1 75.0229 -0.28
  89.0386 C7H5+ 1 89.0386 -0.02
  90.0464 C7H6+ 1 90.0464 0.52
  98.9996 C5H4Cl+ 1 98.9996 0.21
  125.0153 C7H6Cl+ 1 125.0153 0.28
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.0151 1420942.6 29
  63.0229 10306148 212
  64.0308 618195.6 12
  65.0386 1601267.9 32
  70.04 48504128 999
  72.984 6865381.5 141
  74.0151 1224223.1 25
  74.9996 1172224.9 24
  75.0229 4237739.5 87
  89.0386 24112448 496
  90.0464 6988650 143
  98.9996 12127402 249
  125.0153 6745249.5 138
//
