ACCESSION: MSBNK-Eawag-EQ00370008
RECORD_TITLE: Bromuconazole; 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 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 150 % (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: splash10-0079-9100000000-ca5d589ac83d98bcd970
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0072 C5H+ 1 61.0073 -0.64
  62.0151 C5H2+ 1 62.0151 0.36
  63.0229 C5H3+ 1 63.0229 0.07
  70.04 C2H4N3+ 1 70.04 0.16
  72.984 C3H2Cl+ 1 72.984 0.09
  75.0228 C6H3+ 1 75.0229 -1.4
  82.945 CHCl2+ 1 82.945 0.22
  86.9632 C3ClO+ 1 86.9632 -0.43
  88.0307 C7H4+ 1 88.0308 -0.23
  89.0386 C7H5+ 1 89.0386 -0.02
  96.984 C5H2Cl+ 1 96.984 0.27
  98.9996 C5H4Cl+ 1 98.9996 0.13
  106.9446 C3HCl2+ 1 106.945 -3.44
  108.984 C6H2Cl+ 1 108.984 0.66
  122.9996 C7H4Cl+ 1 122.9996 0.03
  124.0075 C7H5Cl+ 1 124.0074 0.56
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.0072 222535.3 10
  62.0151 1461565.6 69
  63.0229 4097450.2 194
  70.04 2735272 129
  72.984 9292322 440
  75.0228 348858.4 16
  82.945 622100.8 29
  86.9632 221107.5 10
  88.0307 1008967.4 47
  89.0386 21095130 999
  96.984 2843497 134
  98.9996 4879111.5 231
  106.9446 230007.1 10
  108.984 1552661.2 73
  122.9996 6042691 286
  124.0075 1488584.4 70
//
