MassBank Record: MSBNK-Waters-WA002581
ACCESSION: MSBNK-Waters-WA002581
RECORD_TITLE: Penbutolol; 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$NAME: Penbutolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H29NO2
CH$EXACT_MASS: 291.21983
CH$SMILES: CC(C)(C)NCC([H])(O)COc(c2)c(ccc2)C(C1)CCC1
CH$IUPAC: InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
CH$LINK: CAS
38363-40-5
CH$LINK: INCHIKEY
KQXKVJAGOJTNJS-HNNXBMFYSA-N
CH$LINK: COMPTOX
DTXSID8023428
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.400 min
AC$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: splash10-000i-0590000000-2ddc86e10663fdb90ebd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
105 74 74
107 43 43
113 16 16
115 16 16
119 20 20
121 31 31
133 545 545
134 55 55
135 24 24
147 16 16
150 51 51
151 16 16
159 24 24
168 306 306
169 31 31
175 35 35
189 35 35
201 278 278
202 47 47
236 999 999
237 157 157
238 16 16
277 12 12
292 439 439
293 90 90
330 16 16
//