ACCESSION: MSBNK-Eawag-EQ00021206
RECORD_TITLE: Propiconazole; LC-ESI-QFT; MS2; CE: 90%; 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 212
CH$NAME: Propiconazole
CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H17Cl2N3O2
CH$EXACT_MASS: 341.0697821
CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS 60207-90-1
CH$LINK: CHEBI 8489
CH$LINK: KEGG C11121
CH$LINK: PUBCHEM CID:43234
CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39402
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365
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 11.688 min
MS$FOCUSED_ION: BASE_PEAK 342.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 435656704.19
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: splash10-0a4i-1900000000-0187a5b82517428f531d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 0.63
  70.04 C2H4N3+ 1 70.04 0.93
  89.0387 C7H5+ 1 89.0386 0.84
  98.9997 C5H4Cl+ 1 98.9996 0.9
  122.9997 C7H4Cl+ 1 122.9996 0.84
  124.0076 C7H5Cl+ 1 124.0074 1.11
  132.9607 C5H3Cl2+ 1 132.9606 0.86
  158.9764 C7H5Cl2+ 1 158.9763 1.01
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0699 1830743.5 25
  70.04 3172550 43
  89.0387 4596607.5 62
  98.9997 4252496 58
  122.9997 18136206 248
  124.0076 5958357 81
  132.9607 2437081.8 33
  158.9764 72977056 999
//
