ACCESSION: MSBNK-Waters-WA001337
RECORD_TITLE: Bamifylline; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Bamifylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₇N₅O₃
CH$EXACT_MASS: 385.21139
CH$SMILES: OCCN(CC)CCn(c(Cc(c3)cccc3)2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
CH$LINK: CAS 2016-63-9
CH$LINK: INCHIKEY VVUYEFBRTFASAH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0022642

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 12.280 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 45 V

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

PK$SPLASH: splash10-00kk-0976000000-0db4301e9772b7eef242
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  102 133 133
  105 133 133
  106 8 8
  116 999 999
  117 67 67
  193 27 27
  297 999 999
  298 192 192
  299 16 16
  368 16 16
  386 760 760
  387 176 176
  388 27 27
  408 24 24
//