ACCESSION: MSBNK-Eawag-EA026613
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 266
CH$NAME: Bromacil
CH$NAME: Bromazil
CH$NAME: 5-bromanyl-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H13BrN2O2
CH$EXACT_MASS: 260.0155
CH$SMILES: O=C1C(\Br)=C(/NC(=O)N1C(CC)C)C
CH$IUPAC: InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
CH$LINK: CAS
314-40-9
CH$LINK: KEGG
C10911
CH$LINK: PUBCHEM
CID:9411
CH$LINK: INCHIKEY
CTSLUCNDVMMDHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9040
CH$LINK: COMPTOX
DTXSID4022020
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 30000
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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 283.0057
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0233
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-01qi-0910000000-f745a809e37b1bd25c98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -1.4
69.0083 C2HN2O+ 1 69.0083 -0.13
69.9924 C2NO2+ 1 69.9924 0.36
83.0365 C4H5NO+ 1 83.0366 -0.54
92.9335 CH2Br+ 1 92.9334 0.66
98.0474 C4H6N2O+ 1 98.0475 -0.25
104.9335 C2H2Br+ 1 104.9334 0.59
105.9287 CHBrN+ 1 105.9287 0.31
106.9126 CBrO+ 1 106.9127 -0.78
106.9491 C2H4Br+ 1 106.9491 0.11
118.949 C3H4Br+ 1 118.9491 -0.91
131.9444 C3H3BrN+ 1 131.9443 0.32
133.96 C3H5BrN+ 1 133.96 -0.21
143.9443 C4H3BrN+ 1 143.9443 -0.19
159.9392 C4H3BrNO+ 1 159.9393 -0.2
161.9549 C4H5BrNO+ 1 161.9549 0.11
186.9501 C5H4BrN2O+ 1 186.9502 -0.11
187.9342 C5H3BrNO2+ 1 187.9342 0.07
204.9607 C5H6BrN2O2+ 1 204.9607 0.07
206.9526 C5H6BrNO3+ 1 206.9526 0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
54.0337 16642.8 98
69.0083 7653.5 45
69.9924 3122.1 18
83.0365 4633.1 27
92.9335 4872.6 28
98.0474 6019 35
104.9335 7878.4 46
105.9287 5790.3 34
106.9126 4447.1 26
106.9491 20552.4 121
118.949 6431.2 38
131.9444 168408.3 999
133.96 25405 150
143.9443 7686.8 45
159.9392 2997.7 17
161.9549 104178.1 617
186.9501 27608.7 163
187.9342 119449 708
204.9607 72604.1 430
206.9526 1489.1 8
//
