ACCESSION: MSBNK-Eawag-EA017204
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 172

CH$NAME: Metoprolol
CH$NAME: 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834
CH$SMILES: COCCC1=CC=C(OCC(O)CNC(C)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$LINK: CHEBI 6904
CH$LINK: HMDB HMDB01932
CH$LINK: KEGG C07202
CH$LINK: PUBCHEM CID:4171
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4027
CH$LINK: COMPTOX DTXSID2023309

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.1916
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-01b9-4940000000-5e4d95fb248589c9af91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0651 C3H8N+ 1 58.0651 0.25
  72.0808 C4H10N+ 1 72.0808 0.34
  74.0601 C3H8NO+ 1 74.06 0.27
  93.0696 C7H9+ 1 93.0699 -2.65
  98.0964 C6H12N+ 1 98.0964 0.14
  100.1125 C6H14N+ 1 100.1121 4.04
  105.0699 C8H9+ 1 105.0699 0.03
  116.107 C6H14NO+ 1 116.107 0
  121.0648 C8H9O+ 1 121.0648 0.24
  131.0856 C10H11+ 1 131.0855 0.33
  133.0648 C9H9O+ 1 133.0648 0.37
  135.0808 C9H11O+ 1 135.0804 2.58
  141.0699 C11H9+ 1 141.0699 0.38
  147.0805 C10H11O+ 1 147.0804 0.13
  148.0756 C9H10NO+ 1 148.0757 -0.75
  159.0805 C11H11O+ 1 159.0804 0.05
  161.0958 C11H13O+ 1 161.0961 -1.62
  163.1119 C11H15O+ 1 163.1117 1.03
  165.091 C10H13O2+ 1 165.091 -0.1
  169.0758 C11H9N2+ 1 169.076 -1.09
  176.107 C11H14NO+ 1 176.107 0.28
  177.0909 C11H13O2+ 1 177.091 -0.66
  179.1066 C11H15O2+ 1 179.1067 -0.43
  191.1067 C12H15O2+ 1 191.1067 0.07
  194.1175 C11H16NO2+ 1 194.1176 -0.18
  218.1539 C14H20NO+ 1 218.1539 0
  226.1438 C12H20NO3+ 1 226.1438 0.27
  250.1797 C15H24NO2+ 1 250.1802 -1.98
  268.1904 C15H26NO3+ 1 268.1907 -1.38
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0495 737987.1 126
  58.0651 183622.7 31
  72.0808 1601197.6 274
  74.0601 2427236.1 416
  93.0696 47017.9 8
  98.0964 2170307.6 372
  100.1125 60568.3 10
  105.0699 181402.5 31
  116.107 3614217.5 620
  121.0648 1933076.6 331
  131.0856 254255.8 43
  133.0648 1875703.3 321
  135.0808 74164.9 12
  141.0699 61404.5 10
  147.0805 254648.6 43
  148.0756 363033.2 62
  159.0805 2311098.1 396
  161.0958 135640.5 23
  163.1119 99227.1 17
  165.091 529839.1 90
  169.0758 52396.1 8
  176.107 893590.7 153
  177.0909 544225.7 93
  179.1066 125942.6 21
  191.1067 2296958.5 394
  194.1175 250892.2 43
  218.1539 411005.7 70
  226.1438 713717.6 122
  250.1797 223706.4 38
  268.1904 5822570.7 999
//