ACCESSION: MSBNK-Eawag-EQ00370009
RECORD_TITLE: Bromuconazole; 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 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 180 % (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: splash10-022i-9000000000-9cc1e8df2aca66594746
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.18
  63.0229 C5H3+ 1 63.0229 0.01
  70.04 C2H4N3+ 1 70.04 0.27
  72.984 C3H2Cl+ 1 72.984 -0.02
  74.0151 C6H2+ 1 74.0151 -0.31
  75.0229 C6H3+ 1 75.0229 -0.58
  82.945 CHCl2+ 1 82.945 0.5
  88.0308 C7H4+ 1 88.0308 0.64
  89.0386 C7H5+ 1 89.0386 -0.02
  96.984 C5H2Cl+ 1 96.984 0.04
  98.9996 C5H4Cl+ 1 98.9996 0.36
  106.9449 C3HCl2+ 1 106.945 -1.08
  108.984 C6H2Cl+ 1 108.984 0.8
  122.9997 C7H4Cl+ 1 122.9996 0.4
  124.0076 C7H5Cl+ 1 124.0074 1.67
  128.0622 C10H8+ 1 128.0621 0.95
  132.9606 C5H3Cl2+ 1 132.9606 -0.29
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.0151 3461015.2 225
  63.0229 7695762.5 501
  70.04 1470498.2 95
  72.984 10738185 699
  74.0151 3905295 254
  75.0229 677576.6 44
  82.945 1036788.9 67
  88.0308 936960.6 61
  89.0386 15341352 999
  96.984 2322386 151
  98.9996 1767203 115
  106.9449 244903.6 15
  108.984 663802.1 43
  122.9997 1648253.4 107
  124.0076 224706.1 14
  128.0622 462963.2 30
  132.9606 545189 35
//
