ACCESSION: MSBNK-Eawag-EQ370006
RECORD_TITLE: Bromuconazole; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-1900000000-5afef0e809c4c9d71731
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -2.48
65.0386 C5H5+ 1 65.0386 0.51
68.0258 C4H4O+ 1 68.0257 1.23
70.04 C2H4N3+ 1 70.04 0.66
72.9839 C3H2Cl+ 1 72.984 -0.47
74.015 C6H2+ 1 74.0151 -0.83
84.984 C4H2Cl+ 1 84.984 0.77
86.9633 C3ClO+ 2 86.9632 0.7
89.0386 C7H5+ 1 89.0386 0.6
92.9335 CH2Br+ 1 92.9334 0.88
96.9841 C5H2Cl+ 1 96.984 1.19
98.9997 C5H4Cl+ 1 98.9996 0.87
100.0075 C5H5Cl+ 1 100.0074 0.71
108.9841 C6H2Cl+ 1 108.984 1.15
115.0543 C9H7+ 1 115.0542 0.9
118.9493 C3H4Br+ 1 118.9491 1.44
120.9605 C4H3Cl2+ 1 120.9606 -0.76
122.9997 C7H4Cl+ 1 122.9996 0.86
124.0076 C7H5Cl+ 1 124.0074 1.3
126.9947 C6H4ClO+ 2 126.9945 1.11
128.0024 C6H5ClO+ 2 128.0023 0.59
128.0622 C10H8+ 1 128.0621 1.08
129.07 C10H9+ 1 129.0699 0.65
132.9607 C5H3Cl2+ 1 132.9606 0.81
144.9607 C6H3Cl2+ 1 144.9606 0.54
149.0156 C9H6Cl+ 1 149.0153 2.05
150.0229 C9H7Cl+ 1 150.0231 -1.13
155.0608 C10H7N2+ 1 155.0604 2.49
155.9971 C4H8Cl2NO+ 1 155.9977 -4.2
158.9764 C7H5Cl2+ 1 158.9763 0.93
162.0232 C10H7Cl+ 2 162.0231 0.81
162.9712 C6H5Cl2O+ 1 162.9712 0.08
164.0384 C10H9Cl+ 1 164.0387 -2.19
172.9558 C7H3Cl2O+ 1 172.9555 1.23
172.967 C6H3Cl2N2+ 2 172.9668 1.27
175.031 C11H8Cl+ 1 175.0309 0.66
182.976 C9H5Cl2+ 1 182.9763 -1.65
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
63.0228 15331.3 2
65.0386 12528.5 2
68.0258 6790 1
70.04 1007859.3 171
72.9839 50808.8 8
74.015 12230.4 2
84.984 18678.5 3
86.9633 32433.7 5
89.0386 265021.2 45
92.9335 11134 1
96.9841 18668.4 3
98.9997 281512.5 47
100.0075 11324.3 1
108.9841 97899.9 16
115.0543 16244 2
118.9493 21173.8 3
120.9605 8210.5 1
122.9997 1240257.4 211
124.0076 385770.2 65
126.9947 18354.9 3
128.0024 22496.3 3
128.0622 63298.1 10
129.07 134671.7 22
132.9607 165780.4 28
144.9607 46963.7 8
149.0156 15599.7 2
150.0229 7379.3 1
155.0608 17164.8 2
155.9971 7562 1
158.9764 5863560 999
162.0232 52203.4 8
162.9712 42469.2 7
164.0384 7593.2 1
172.9558 174377.6 29
172.967 353758.2 60
175.031 6851.6 1
182.976 8245.4 1
//
