ACCESSION: MSBNK-Eawag-EQ00370006
RECORD_TITLE: Bromuconazole; 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 3700
CH$NAME: Bromuconazole
CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H12BrCl2N3O
CH$EXACT_MASS: 374.9540795
CH$SMILES: ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1
CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
CH$LINK: CAS 118150-57-5
CH$LINK: CHEBI 81900
CH$LINK: KEGG C18704
CH$LINK: PUBCHEM CID:3444
CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3326
AC$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 50-400
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 11.235 min
MS$FOCUSED_ION: BASE_PEAK 377.9593
MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 139651018.12
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-cf201fc0990f33dc9a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.05
  72.9838 C3H2Cl+ 1 72.984 -1.48
  89.0386 C7H5+ 1 89.0386 -0.1
  98.9996 C5H4Cl+ 1 98.9996 0.05
  108.984 C6H2Cl+ 1 108.984 0.24
  122.9996 C7H4Cl+ 1 122.9996 -0.03
  124.0075 C7H5Cl+ 1 124.0074 0.31
  129.0698 C10H9+ 1 129.0699 -0.22
  132.9607 C5H3Cl2+ 1 132.9606 0.29
  158.9763 C7H5Cl2+ 1 158.9763 0.05
  172.955 C7H3Cl2O+ 2 172.9555 -3.14
  172.9671 C6H3Cl2N2+ 2 172.9668 1.7
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  70.04 7186529.5 178
  72.9838 460852.1 11
  89.0386 2876090 71
  98.9996 2398838.2 59
  108.984 576065.6 14
  122.9996 10454761 259
  124.0075 3422812.8 84
  129.0698 713419 17
  132.9607 1397984.6 34
  158.9763 40269756 999
  172.955 490155.3 12
  172.9671 1106893.2 27
//
