ACCESSION: MSBNK-Eawag-EA026606
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0gw0-0930000000-294833c8bee7cd68f410
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -1.03
69.0084 C2HN2O+ 1 69.0083 0.88
69.9924 C2NO2+ 1 69.9924 0.93
83.0368 C4H5NO+ 1 83.0366 2.95
92.9335 CH2Br+ 1 92.9334 0.23
97.04 C4H5N2O+ 1 97.0396 3.31
98.0475 C4H6N2O+ 1 98.0475 0.36
104.9338 C2H2Br+ 1 104.9334 3.16
105.9286 CHBrN+ 1 105.9287 -1.2
106.9492 C2H4Br+ 1 106.9491 0.95
108.0319 C5H4N2O+ 1 108.0318 1.26
116.9336 C3H2Br+ 1 116.9334 1.04
118.9493 C3H4Br+ 1 118.9491 1.69
119.9442 C2H3BrN+ 1 119.9443 -0.81
131.9444 C3H3BrN+ 1 131.9443 0.25
133.96 C3H5BrN+ 1 133.96 0.09
143.9438 C4H3BrN+ 1 143.9443 -3.53
159.9395 C4H3BrNO+ 1 159.9393 1.3
161.955 C4H5BrNO+ 1 161.9549 0.6
186.9502 C5H4BrN2O+ 1 186.9502 0.26
187.9343 C5H3BrNO2+ 1 187.9342 0.6
204.9608 C5H6BrN2O2+ 1 204.9607 0.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
54.0338 26018.2 44
69.0084 14791 25
69.9924 10851.3 18
83.0368 7756.2 13
92.9335 6560.6 11
97.04 3774.3 6
98.0475 18014.7 30
104.9338 8952.8 15
105.9286 3413.2 5
106.9492 21087.4 36
108.0319 2603.6 4
116.9336 4793.1 8
118.9493 9507.3 16
119.9442 4467.5 7
131.9444 218966.2 374
133.96 60326.9 103
143.9438 9867 16
159.9395 7595.9 12
161.955 382306.1 653
186.9502 119951.1 204
187.9343 466493.3 797
204.9608 584601.2 999
//
