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MassBank Record: WA001246

Metoprolol; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001246
RECORD_TITLE: Metoprolol; 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$NAME: Metoprolol
CH$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 45 V

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

PK$SPLASH: splash10-014i-0970000000-f317fe4a6cbb822ce323
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  105 12 12
  116 552 552
  117 31 31
  119 8 8
  121 161 161
  122 8 8
  131 35 35
  133 94 94
  134 8 8
  135 16 16
  144 8 8
  147 20 20
  148 27 27
  151 8 8
  159 172 172
  160 16 16
  161 20 20
  163 16 16
  165 35 35
  176 63 63
  177 47 47
  179 12 12
  191 196 196
  192 20 20
  194 47 47
  218 47 47
  219 8 8
  226 59 59
  238 12 12
  250 20 20
  268 999 999
  269 153 153
  270 16 16
//

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