ACCESSION: MSBNK-Waters-WA002592
RECORD_TITLE: Bromacil; LC-ESI-Q; MS; NEG; 15 V, 30 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 15 V, 30 V

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

PK$SPLASH: splash10-08fr-0090000000-efd3ffd853a7f66549c0
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  259 999 999
  260 114 114
  261 972 972
  262 94 94
  263 12 12
//