ACCESSION: MSBNK-Eawag-EQ370002
RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3700

CH$NAME: Bromuconazole
CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂BrCl₂N₃O
CH$EXACT_MASS: 374.95408
CH$SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
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 116255-48-2
CH$LINK: CHEBI 81900
CH$LINK: KEGG C18704
CH$LINK: PUBCHEM CID:3444
CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3326
CH$LINK: COMPTOX DTXSID9032531

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 377.9586
MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0a4i-3903000000-b9da8e144aadcfb8350d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.38
  158.9764 C7H5Cl2+ 1 158.9763 0.74
  162.0231 C10H7Cl+ 2 162.0231 0
  164.0386 C10H9Cl+ 1 164.0387 -0.54
  172.9557 C7H3Cl2O+ 1 172.9555 1.12
  184.9922 C9H7Cl2+ 1 184.9919 1.29
  186.9712 C8H5Cl2O+ 1 186.9712 0.02
  196.9922 C10H7Cl2+ 1 196.9919 1.21
  199.0077 C10H9Cl2+ 1 199.0076 0.69
  208.9918 C11H7Cl2+ 2 208.9919 -0.44
  227.0027 C11H9Cl2O+ 1 227.0025 0.98
  296.0354 C13H12Cl2N3O+ 1 296.0352 0.83
  306.9289 C11H10BrCl2O+ 1 306.9287 0.66
  375.9617 C13H13BrCl2N3O+ 1 375.9614 1.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  70.04 2224453.2 414
  158.9764 5358054.5 999
  162.0231 6712.6 1
  164.0386 7692.2 1
  172.9557 373560.5 69
  184.9922 19374.7 3
  186.9712 22916.7 4
  196.9922 70640.5 13
  199.0077 82535.1 15
  208.9918 16102.2 3
  227.0027 307940.3 57
  296.0354 29511.8 5
  306.9289 225181.6 41
  375.9617 1958334.2 365
//