ACCESSION: MSBNK-Waters-WA001901
RECORD_TITLE: Nadolol; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0udi-0192000000-1596fead69ca4b2d9cc8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  133 8 8
  145 43 43
  147 8 8
  155 8 8
  157 16 16
  159 24 24
  171 59 59
  172 8 8
  173 20 20
  175 20 20
  183 63 63
  184 8 8
  189 8 8
  201 411 411
  202 51 51
  218 39 39
  219 27 27
  236 419 419
  237 55 55
  254 999 999
  255 129 129
  256 12 12
  310 490 490
  311 78 78
  312 8 8
  332 35 35
  333 8 8
//