ACCESSION: MSBNK-Eawag-EQ370003
RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-d32e7cb6ef625b546699
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.04 C2H4N3+ 1 70.04 0.66
  118.9492 C3H4Br+ 1 118.9491 1.27
  122.9994 C7H4Cl+ 1 122.9996 -1.25
  129.0696 C10H9+ 1 129.0699 -1.76
  158.9764 C7H5Cl2+ 1 158.9763 0.81
  162.0232 C10H7Cl+ 2 162.0231 0.87
  163.0308 C10H8Cl+ 1 163.0309 -0.7
  164.0388 C10H9Cl+ 1 164.0387 0.31
  172.9558 C7H3Cl2O+ 1 172.9555 1.29
  184.9921 C9H7Cl2+ 1 184.9919 0.96
  186.971 C8H5Cl2O+ 1 186.9712 -1.1
  192.0334 C11H9ClO+ 2 192.0336 -1.06
  196.9922 C10H7Cl2+ 1 196.9919 1.26
  199.0077 C10H9Cl2+ 1 199.0076 0.54
  208.9922 C11H7Cl2+ 2 208.9919 1.28
  227.0027 C11H9Cl2O+ 1 227.0025 0.85
  306.9289 C11H10BrCl2O+ 1 306.9287 0.85
  375.9617 C13H13BrCl2N3O+ 1 375.9614 1.02
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  70.04 1992445 242
  118.9492 10811.5 1
  122.9994 9663.7 1
  129.0696 10165.3 1
  158.9764 8208147 999
  162.0232 38461.5 4
  163.0308 21411.2 2
  164.0388 75866.6 9
  172.9558 782135.5 95
  184.9921 28405.5 3
  186.971 10612 1
  192.0334 12322.3 1
  196.9922 52269.9 6
  199.0077 57059.8 6
  208.9922 20422.6 2
  227.0027 29139 3
  306.9289 10231.3 1
  375.9617 28041.5 3
//