ACCESSION: MSBNK-Eawag-EQ370005
RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-e2b58c134eaf807f2804
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.04 C2H4N3+ 1 70.04 0.66
72.9838 C3H2Cl+ 1 72.984 -2.66
84.984 C4H2Cl+ 1 84.984 0.19
86.9633 C3ClO+ 1 86.9632 0.36
89.0386 C7H5+ 1 89.0386 -0.19
98.9997 C5H4Cl+ 1 98.9996 0.77
108.9839 C6H2Cl+ 1 108.984 -0.22
115.0545 C9H7+ 1 115.0542 2.12
118.9493 C3H4Br+ 1 118.9491 1.69
122.9997 C7H4Cl+ 1 122.9996 1.1
124.0076 C7H5Cl+ 1 124.0074 1.38
126.9945 C6H4ClO+ 2 126.9945 -0.23
128.0024 C6H5ClO+ 2 128.0023 0.44
128.0623 C10H8+ 1 128.0621 1.55
129.07 C10H9+ 1 129.0699 0.72
132.9607 C5H3Cl2+ 1 132.9606 0.59
144.9606 C6H3Cl2+ 1 144.9606 -0.08
149.0157 C9H6Cl+ 1 149.0153 2.79
150.023 C9H7Cl+ 1 150.0231 -0.73
155.061 C10H7N2+ 1 155.0604 3.9
158.9764 C7H5Cl2+ 1 158.9763 0.81
162.0232 C10H7Cl+ 2 162.0231 0.81
162.971 C6H5Cl2O+ 1 162.9712 -0.9
163.0304 C10H8Cl+ 1 163.0309 -2.91
164.0386 C10H9Cl+ 1 164.0387 -0.73
172.9558 C7H3Cl2O+ 1 172.9555 1.41
172.967 C6H3Cl2N2+ 2 172.9668 1.45
175.0312 C11H8Cl+ 1 175.0309 1.8
182.9758 C9H5Cl2+ 1 182.9763 -2.42
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
70.04 1236332.6 169
72.9838 9572.1 1
84.984 15026.6 2
86.9633 7683.5 1
89.0386 44790.1 6
98.9997 66871.8 9
108.9839 16754.9 2
115.0545 9774.8 1
118.9493 21804.2 2
122.9997 438141.7 59
124.0076 113843.3 15
126.9945 12100.6 1
128.0024 18424.4 2
128.0623 28874.8 3
129.07 123784.4 16
132.9607 46908.4 6
144.9606 20103.1 2
149.0157 10145.7 1
150.023 14716 2
155.061 8055.2 1
158.9764 7300317 999
162.0232 57619.6 7
162.971 21153.9 2
163.0304 9806.2 1
164.0386 26814.9 3
172.9558 440342.7 60
172.967 254404 34
175.0312 11898.4 1
182.9758 7474.5 1
//
