ACCESSION: MSBNK-Waters-WA001318
RECORD_TITLE: Atenolol; 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$NAME: Atenolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.16304
CH$SMILES: CC(C)NCC(O)COc(c1)ccc(CC(N)=O)c1
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS 29122-68-7
CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022628

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 2.600 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$SPLASH: splash10-0aor-0900000000-8d5ecb5a5150e9399a41
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  100 8 8
  102 8 8
  103 90 90
  104 16 16
  105 298 298
  106 129 129
  107 999 999
  108 59 59
  109 8 8
  110 12 12
  115 419 419
  116 157 157
  117 286 286
  118 102 102
  119 67 67
  120 12 12
  121 59 59
  122 16 16
  125 8 8
  127 16 16
  128 20 20
  130 71 71
  131 43 43
  132 8 8
  133 200 200
  134 94 94
  135 31 31
  137 8 8
  143 8 8
  144 27 27
  145 286 286
  146 31 31
  147 24 24
  148 12 12
  152 8 8
  155 16 16
  157 8 8
  162 8 8
  163 8 8
  178 8 8
  208 8 8
  267 82 82
  289 12 12
  305 31 31
//