ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00531
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Metoprolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.18344
CH$SMILES: CC(C)NCC(COc1ccc(cc1)CCOC)O
CH$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$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4027
CH$LINK: COMPTOX DTXSID2023309
CH$LINK: PUBCHEM CID:4171

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 268.19072
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-014i-0090000000-61bef9702ed80c36d107
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0807 7691 21
  74.0601 7853 21
  98.0964 6034 16
  116.1070 14105 38
  191.1067 7112 19
  226.1442 2541 7
  268.1912 371374 999
//