ACCESSION: MSBNK-Waters-WA001320
RECORD_TITLE: Atenolol; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-00kb-0910000000-0297a03c3b6397c4b1e3
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  100 35 35
  103 12 12
  105 31 31
  106 43 43
  107 180 180
  116 329 329
  117 59 59
  119 137 137
  120 8 8
  121 219 219
  122 51 51
  130 12 12
  131 20 20
  133 392 392
  134 98 98
  135 16 16
  136 16 16
  137 12 12
  145 999 999
  146 90 90
  147 110 110
  148 16 16
  152 35 35
  161 16 16
  162 114 114
  163 39 39
  164 141 141
  173 82 82
  174 8 8
  178 200 200
  179 12 12
  180 63 63
  182 24 24
  190 415 415
  191 43 43
  204 8 8
  208 153 153
  209 12 12
  225 102 102
  226 12 12
  249 12 12
  250 8 8
  267 317 317
  268 47 47
  289 20 20
  305 20 20
  533 8 8
  541 8 8
//