ACCESSION: MSBNK-Eawag-EQ370004
RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-9f66769e4eebc5fcce6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.52
89.0383 C7H5+ 1 89.0386 -3.67
118.9492 C3H4Br+ 1 118.9491 1.1
122.9997 C7H4Cl+ 1 122.9996 0.86
124.0074 C7H5Cl+ 1 124.0074 0.01
128.0623 C10H8+ 1 128.0621 1.78
129.07 C10H9+ 1 129.0699 0.65
150.023 C9H7Cl+ 1 150.0231 -0.26
158.9764 C7H5Cl2+ 1 158.9763 0.74
162.0232 C10H7Cl+ 2 162.0231 0.5
163.0308 C10H8Cl+ 1 163.0309 -0.52
164.0387 C10H9Cl+ 1 164.0387 0.13
172.9558 C7H3Cl2O+ 1 172.9555 1.23
172.9666 C6H3Cl2N2+ 2 172.9668 -1.33
184.9918 C9H7Cl2+ 1 184.9919 -0.66
192.0335 C11H9ClO+ 2 192.0336 -0.65
196.9921 C10H7Cl2+ 1 196.9919 0.7
199.0074 C10H9Cl2+ 1 199.0076 -0.91
208.992 C11H7Cl2+ 2 208.9919 0.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
70.04 1420774 178
89.0383 10460.1 1
118.9492 17243.9 2
122.9997 63520.5 7
124.0074 13317.2 1
128.0623 16042.5 2
129.07 70133.8 8
150.023 17525.4 2
158.9764 7955020 999
162.0232 63918.1 8
163.0308 21079.6 2
164.0387 75440.9 9
172.9558 719400.3 90
172.9666 66367 8
184.9918 10534.9 1
192.0335 8741.6 1
196.9921 11945.7 1
199.0074 13391.1 1
208.992 16729.9 2
//
