ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00533
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$SPLASH: splash10-0ab9-9500000000-a0c8de4980f1bd246201
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.0381 5113 75
  43.0174 4271 63
  43.0538 16032 235
  44.0491 2469 36
  45.0332 3796 56
  55.0178 3862 57
  56.0495 68199 999
  57.0335 1888 28
  58.0653 9620 141
  65.0390 485 7
  72.0808 17229 252
  74.0602 32207 472
  77.0387 14886 218
  79.0543 12395 182
  84.0808 2322 34
  91.0542 19329 283
  93.0698 5819 85
  98.0963 3845 56
  100.1121 2198 32
  103.0543 31627 463
  104.0614 852 12
  105.0698 22501 330
  107.0492 877 13
  115.0540 4441 65
  116.0620 3742 55
  116.1069 4228 62
  117.0699 1583 23
  119.0852 1079 16
  120.0566 1342 20
  121.0647 18167 266
  129.0698 2465 36
  131.0492 1399 20
  131.0854 3233 47
  133.0646 16401 240
  135.0805 4769 70
  141.0697 2448 36
  144.0568 4364 64
  147.0805 891 13
  148.0756 3487 51
  159.0804 2408 35
//