MassBank Record: MSBNK-Waters-WA001900
ACCESSION: MSBNK-Waters-WA001900
RECORD_TITLE: Nadolol; 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$NAME: Nadolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H27NO4
CH$EXACT_MASS: 309.19401
CH$SMILES: OC(CNC(C)(C)C)COc(c2)c(C1)c(cc2)CC(O)C(O)1
CH$IUPAC: InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
CH$LINK: CAS
42200-33-9
CH$LINK: INCHIKEY
VWPOSFSPZNDTMJ-UCWKZMIHSA-N
CH$LINK: COMPTOX
DTXSID3023342
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.600 min
AC$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: splash10-0udi-0961000000-040ff1a37c85f846f3fc
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
107 24 24
115 35 35
117 59 59
119 16 16
128 12 12
129 51 51
130 12 12
131 55 55
132 16 16
133 94 94
135 12 12
141 16 16
143 86 86
145 486 486
146 31 31
147 208 208
148 12 12
149 8 8
153 24 24
155 129 129
156 8 8
157 153 153
158 12 12
159 239 239
160 20 20
161 43 43
163 16 16
165 20 20
168 8 8
171 388 388
172 39 39
173 129 129
174 31 31
175 86 86
183 360 360
184 35 35
186 8 8
189 20 20
201 999 999
202 114 114
203 8 8
218 47 47
219 24 24
236 419 419
237 47 47
250 8 8
254 580 580
255 47 47
256 8 8
280 8 8
310 353 353
311 55 55
332 43 43
333 8 8
//