ACCESSION: MSBNK-Waters-WA001894
RECORD_TITLE: Nadoxolol; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Nadoxolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₆N₂O₃
CH$EXACT_MASS: 260.11609
CH$SMILES: ON=C(N)CC(O)COc(c1)c(c2)c(ccc2)cc1
CH$IUPAC: InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17-18H,8-9H2,(H2,15,16)
CH$LINK: CAS 54063-51-3
CH$LINK: INCHIKEY UPZVYDSBLFNMLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90968903

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 12.850 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, 90 V

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

PK$SPLASH: splash10-014i-0900000000-2091e6d9f163842e8a74
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  100 27 27
  101 31 31
  103 24 24
  105 8 8
  107 20 20
  115 999 999
  116 78 78
  117 447 447
  118 47 47
  119 31 31
  122 12 12
  123 8 8
  126 8 8
  127 129 129
  128 227 227
  129 141 141
  130 59 59
  131 74 74
  132 12 12
  140 31 31
  141 302 302
  142 35 35
  143 20 20
  144 67 67
  145 251 251
  146 12 12
  152 51 51
  153 114 114
  154 31 31
  155 133 133
  156 35 35
  157 20 20
  159 12 12
  165 59 59
  166 16 16
  167 8 8
  168 161 161
  169 47 47
  170 8 8
  180 27 27
  181 35 35
  182 20 20
  183 12 12
  184 20 20
  187 8 8
  197 8 8
  199 8 8
  209 8 8
  243 8 8
  245 67 67
  246 12 12
  261 172 172
  262 16 16
  283 35 35
  284 8 8
//