MassBank Record: MSBNK-Waters-WA002580
ACCESSION: MSBNK-Waters-WA002580
RECORD_TITLE: Penbutolol; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a59-0930000000-fb969ea392034a0d2421
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
103 12 12
105 764 764
106 63 63
107 243 243
108 16 16
109 12 12
113 20 20
115 35 35
117 20 20
119 98 98
121 313 313
122 27 27
129 12 12
131 27 27
132 12 12
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134 98 98
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145 20 20
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150 35 35
151 12 12
157 16 16
159 90 90
160 20 20
161 24 24
168 219 219
169 24 24
173 20 20
175 51 51
189 27 27
201 239 239
202 35 35
236 435 435
237 71 71
292 325 325
293 67 67
330 16 16
//