ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00532
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$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$SPLASH: splash10-00xr-9830000000-19e036f6e7d1698645ad
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0173 3635 41
  43.0538 3129 35
  44.0491 2878 32
  45.0332 495 6
  56.0494 37307 419
  58.0652 7670 86
  60.0808 2352 26
  72.0808 69070 776
  74.0602 69883 785
  77.0386 917 10
  84.0806 1263 14
  86.0962 2069 23
  91.0542 2092 23
  98.0964 46380 521
  100.1122 527 6
  103.0543 1846 21
  105.0698 3281 37
  116.1070 65388 734
  117.0698 807 9
  119.0854 862 10
  121.0647 31307 352
  129.0700 569 6
  131.0854 5299 60
  133.0646 24288 273
  135.0805 2797 31
  141.0699 1978 22
  144.0565 1454 16
  147.0805 3361 38
  148.0755 5066 57
  159.0804 31588 355
  161.0959 2079 23
  163.1113 1690 19
  165.0911 8452 95
  176.1070 10948 123
  177.0908 6682 75
  179.1068 1871 21
  191.1067 30267 340
  194.1177 5540 62
  218.1541 6015 68
  226.1441 7741 87
  250.1807 2210 25
  268.1911 88968 999
//