ACCESSION: MSBNK-Waters-WA001245
RECORD_TITLE: Metoprolol; 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$NAME: Metoprolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.18344
CH$SMILES: COCCc(c1)ccc(OCC(O)CNC(C)C)c1
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS 37350-58-6
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023309

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 11.900 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$SPLASH: splash10-05ur-0900000000-03940b9f2f580beae370
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  100 31 31
  101 8 8
  103 243 243
  104 8 8
  105 462 462
  106 27 27
  107 39 39
  109 8 8
  115 27 27
  116 615 615
  117 71 71
  118 20 20
  119 63 63
  121 999 999
  122 55 55
  128 8 8
  129 63 63
  131 215 215
  133 799 799
  134 67 67
  135 86 86
  136 12 12
  141 55 55
  144 98 98
  145 8 8
  147 86 86
  148 165 165
  149 31 31
  151 35 35
  159 415 415
  160 39 39
  161 31 31
  162 12 12
  163 74 74
  165 74 74
  169 8 8
  174 20 20
  175 12 12
  176 63 63
  177 67 67
  178 8 8
  179 24 24
  181 8 8
  191 161 161
  192 24 24
  194 31 31
  201 8 8
  203 8 8
  207 8 8
  218 27 27
  226 31 31
  250 8 8
  268 317 317
  269 35 35
//