ACCESSION: MSBNK-Eawag-EQ00008609
RECORD_TITLE: Cyproconazole; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-00dr-9000000000-608c1dc22a2ddbe630a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.67
  63.0229 C5H3+ 1 63.0229 0.07
  64.0309 C5H4+ 1 64.0308 1.82
  65.0386 C5H5+ 1 65.0386 0.1
  70.04 C2H4N3+ 1 70.04 0.16
  72.984 C3H2Cl+ 1 72.984 -0.02
  74.0151 C6H2+ 1 74.0151 0
  74.9996 C3H4Cl+ 1 74.9996 0.21
  75.0229 C6H3+ 1 75.0229 -0.28
  89.0386 C7H5+ 1 89.0386 0.16
  90.0464 C7H6+ 1 90.0464 0.35
  98.9996 C5H4Cl+ 1 98.9996 -0.02
  125.0152 C7H6Cl+ 1 125.0153 -0.15
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.0151 2675863.2 121
  63.0229 13373602 606
  64.0309 850697.4 38
  65.0386 1123304 50
  70.04 22036690 999
  72.984 8860645 401
  74.0151 2762286.5 125
  74.9996 920551.9 41
  75.0229 4136043.5 187
  89.0386 17615052 798
  90.0464 3258096.8 147
  98.9996 5814685.5 263
  125.0152 916526.4 41
//
