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
//