ACCESSION: EA026607
RECORD_TITLE: Bromacil; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 266
CH$NAME: Bromacil
CH$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 10774651
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  54.0338 1 C3H4N+ 54.0338 -0.1
  69.0084 1 C2HN2O+ 69.0083 1.32
  69.9924 1 C2NO2+ 69.9924 0.22
  83.0365 1 C4H5NO+ 83.0366 -0.3
  92.9335 1 CH2Br+ 92.9334 1.2
  98.0473 1 C4H6N2O+ 98.0475 -1.17
  104.9336 1 C2H2Br+ 104.9334 1.44
  105.9285 1 CHBrN+ 105.9287 -1.68
  106.9125 1 CBrO+ 106.9127 -1.99
  106.9492 1 C2H4Br+ 106.9491 0.76
  108.0317 1 C5H4N2O+ 108.0318 -1.43
  116.9334 1 C3H2Br+ 116.9334 -0.67
  118.9491 1 C3H4Br+ 118.9491 -0.24
  119.9446 1 C2H3BrN+ 119.9443 2.35
  131.9444 1 C3H3BrN+ 131.9443 0.78
  133.96 1 C3H5BrN+ 133.96 0.17
  143.9446 1 C4H3BrN+ 143.9443 2.03
  159.9396 1 C4H3BrNO+ 159.9393 2.11
  161.955 1 C4H5BrNO+ 161.9549 0.73
  186.9503 1 C5H4BrN2O+ 186.9502 0.85
  187.9344 1 C5H3BrNO2+ 187.9342 1.03
  204.9608 1 C5H6BrN2O2+ 204.9607 0.31
PK$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
