ACCESSION: MSBNK-Waters-WA001899
RECORD_TITLE: Nadolol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-00kb-0900000000-88a7c2ef765d8cc137c3
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  103 67 67
  105 133 133
  107 204 204
  108 8 8
  115 454 454
  116 35 35
  117 521 521
  118 35 35
  119 157 157
  120 12 12
  121 8 8
  127 31 31
  128 286 286
  129 313 313
  130 16 16
  131 317 317
  132 180 180
  133 313 313
  134 20 20
  135 74 74
  141 63 63
  143 243 243
  144 106 106
  145 999 999
  146 63 63
  147 607 607
  148 51 51
  149 27 27
  153 118 118
  154 24 24
  155 302 302
  156 39 39
  157 219 219
  158 24 24
  159 329 329
  160 59 59
  161 71 71
  162 12 12
  163 20 20
  165 55 55
  166 8 8
  168 51 51
  169 12 12
  170 8 8
  171 443 443
  172 63 63
  173 82 82
  174 20 20
  175 51 51
  183 349 349
  184 27 27
  186 16 16
  201 423 423
  202 39 39
  218 12 12
  236 102 102
  237 8 8
  254 153 153
  255 16 16
  310 415 415
  311 47 47
  332 55 55
  348 12 12
//