ACCESSION: MSBNK-Waters-WA001898
RECORD_TITLE: Nadolol; LC-ESI-Q; MS; POS; 90 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-014i-0900000000-329500dc81889a8b0206
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  103 133 133
  104 63 63
  105 208 208
  107 176 176
  115 999 999
  116 188 188
  117 345 345
  118 94 94
  119 78 78
  121 12 12
  127 59 59
  128 443 443
  129 192 192
  130 16 16
  131 286 286
  132 239 239
  133 125 125
  134 8 8
  135 20 20
  141 51 51
  142 12 12
  143 63 63
  144 102 102
  145 454 454
  146 20 20
  147 149 149
  148 8 8
  152 20 20
  153 90 90
  154 20 20
  155 121 121
  156 31 31
  157 67 67
  158 24 24
  159 55 55
  160 16 16
  161 16 16
  165 27 27
  168 35 35
  169 24 24
  170 8 8
  171 59 59
  172 12 12
  173 16 16
  183 51 51
  186 8 8
  201 47 47
  236 12 12
  254 43 43
  310 251 251
  311 35 35
  332 24 24
  348 8 8
//