ACCESSION: MSBNK-Waters-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
  121 20 20
  160 145 145
  162 141 141
  174 16 16
  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
//