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MassBank Record: WA002590

Bromacil; LC-ESI-Q; MS; NEG; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002590
RECORD_TITLE: Bromacil; LC-ESI-Q; MS; NEG; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bromacil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13BrN2O2
CH$EXACT_MASS: 260.01604
CH$SMILES: CCC(C)N(C(=O)1)C(=O)C(Br)=C(C)N1
CH$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: INCHIKEY CTSLUCNDVMMDHG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022020

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.450 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0r00-0190000000-828476bece83d4899628
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117 59 59
  118 12 12
  119 82 82
  120 20 20
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  160 145 145
  162 141 141
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  176 12 12
  203 968 968
  204 59 59
  205 999 999
  206 59 59
  259 701 701
  260 71 71
  261 642 642
  262 78 78
//

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