ACCESSION: MSBNK-Waters-WA001334
RECORD_TITLE: Bamifylline; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-0a4i-0900000000-10a4712c996e87e86bf0
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  102 27 27
  103 94 94
  105 999 999
  106 86 86
  107 24 24
  108 35 35
  109 8 8
  115 12 12
  116 24 24
  117 27 27
  118 16 16
  120 8 8
  123 43 43
  124 8 8
  129 8 8
  130 8 8
  134 16 16
  136 8 8
  143 8 8
  144 24 24
  148 8 8
  154 8 8
  156 8 8
  162 12 12
  171 12 12
  184 8 8
  193 59 59
  194 8 8
  212 16 16
  240 12 12
  281 8 8
  297 16 16
//