ACCESSION: MSBNK-Waters-WA001788
RECORD_TITLE: Bretylium; LC-ESI-Q; MS; POS; 15 V, 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bretylium
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₇BrN⁺
CH$EXACT_MASS: 242.05444
CH$SMILES: CC[N+1](C)(C)Cc(c1)c(Br)ccc1
CH$IUPAC: InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
CH$LINK: INCHIKEY AAQOQKQBGPPFNS-UHFFFAOYSA-N
CH$LINK: CAS 59-41-6
CH$LINK: PUBCHEM CID:2431
CH$LINK: COMPTOX DTXSID3046958

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 10.740 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$SPLASH: splash10-0006-0090000000-636fbf0484545f50c329
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  136 20 20
  164 20 20
  180 8 8
  196 8 8
  242 952 952
  243 27 27
  244 999 999
  245 82 82
//