MassBank Record: MSBNK-Waters-WA001337
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
//
system version 2.2.6-SNAPSHOT