ACCESSION: MSBNK-Eawag-EQ00370007
RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-00dr-8900000000-af3c54014f587e55a4c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.0151 C5H2+ 1 62.0151 0.18
  63.0229 C5H3+ 1 63.0229 0.31
  70.04 C2H4N3+ 1 70.04 0.05
  72.984 C3H2Cl+ 1 72.984 -0.02
  74.0151 C6H2+ 1 74.0151 -0.2
  74.9996 C3H4Cl+ 1 74.9996 0.42
  82.945 CHCl2+ 1 82.945 0.68
  86.9634 C3ClO+ 2 86.9632 1.59
  87.0229 C7H3+ 1 87.0229 0.18
  88.0307 C7H4+ 1 88.0308 -0.31
  89.0386 C7H5+ 1 89.0386 -0.1
  96.984 C5H2Cl+ 1 96.984 0.51
  98.9996 C5H4Cl+ 1 98.9996 0.13
  108.984 C6H2Cl+ 1 108.984 0.38
  122.9996 C7H4Cl+ 1 122.9996 -0.09
  124.0075 C7H5Cl+ 1 124.0074 0.31
  128.0621 C10H8+ 1 128.0621 -0.01
  129.0698 C10H9+ 1 129.0699 -0.58
  132.9606 C5H3Cl2+ 1 132.9606 -0.06
  158.9763 C7H5Cl2+ 1 158.9763 0.14
  172.9673 C6H3Cl2N2+ 1 172.9668 2.76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  62.0151 287222.9 18
  63.0229 1464791.6 93
  70.04 5546014 354
  72.984 4031545 257
  74.0151 876588.9 56
  74.9996 172769.1 11
  82.945 213549.3 13
  86.9634 443773.2 28
  87.0229 162268.6 10
  88.0307 518479.2 33
  89.0386 15632235 999
  96.984 1618313.5 103
  98.9996 6379682 407
  108.984 1969874.8 125
  122.9996 15203362 971
  124.0075 5379239.5 343
  128.0621 762663.8 48
  129.0698 258287.7 16
  132.9606 2932701.2 187
  158.9763 11015993 703
  172.9673 488658.5 31
//
