ACCESSION: MSBNK-Eawag-EA026607
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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-1910000000-0133d2c4a220cb0e9a3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.1
69.0084 C2HN2O+ 1 69.0083 1.32
69.9924 C2NO2+ 1 69.9924 0.22
83.0365 C4H5NO+ 1 83.0366 -0.3
92.9335 CH2Br+ 1 92.9334 1.2
98.0473 C4H6N2O+ 1 98.0475 -1.17
104.9336 C2H2Br+ 1 104.9334 1.44
105.9285 CHBrN+ 1 105.9287 -1.68
106.9125 CBrO+ 1 106.9127 -1.99
106.9492 C2H4Br+ 1 106.9491 0.76
108.0317 C5H4N2O+ 1 108.0318 -1.43
116.9334 C3H2Br+ 1 116.9334 -0.67
118.9491 C3H4Br+ 1 118.9491 -0.24
119.9446 C2H3BrN+ 1 119.9443 2.35
131.9444 C3H3BrN+ 1 131.9443 0.78
133.96 C3H5BrN+ 1 133.96 0.17
143.9446 C4H3BrN+ 1 143.9443 2.03
159.9396 C4H3BrNO+ 1 159.9393 2.11
161.955 C4H5BrNO+ 1 161.9549 0.73
186.9503 C5H4BrN2O+ 1 186.9502 0.85
187.9344 C5H3BrNO2+ 1 187.9342 1.03
204.9608 C5H6BrN2O2+ 1 204.9607 0.31
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
54.0338 46520.5 117
69.0084 24547.4 62
69.9924 19990.2 50
83.0365 14309 36
92.9335 13567.9 34
98.0473 17635.6 44
104.9336 25922.5 65
105.9285 11945.1 30
106.9125 9915 25
106.9492 46360.5 117
108.0317 4228.1 10
116.9334 6359.9 16
118.9491 11984.7 30
119.9446 4022 10
131.9444 394717.2 999
133.96 72078.2 182
143.9446 15669.1 39
159.9396 8289.2 20
161.955 234587.9 593
186.9503 75305.2 190
187.9344 263414.9 666
204.9608 160456 406
//
