ACCESSION: MSBNK-Eawag-EA017209
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-014i-0190000000-cfdea758641b8b5c956e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  72.0808 C4H10N+ 1 72.0808 0.2
  74.06 C3H8NO+ 1 74.06 -0.27
  98.0964 C6H12N+ 1 98.0964 0.04
  116.107 C6H14NO+ 1 116.107 0.17
  121.0648 C8H9O+ 1 121.0648 -0.34
  133.0647 C9H9O+ 1 133.0648 -0.69
  159.0804 C11H11O+ 1 159.0804 -0.57
  165.0912 C10H13O2+ 1 165.091 1.17
  176.107 C11H14NO+ 1 176.107 0.11
  177.0911 C11H13O2+ 1 177.091 0.7
  191.1066 C12H15O2+ 1 191.1067 -0.14
  194.1177 C11H16NO2+ 1 194.1176 0.85
  218.154 C14H20NO+ 1 218.1539 0.27
  226.1438 C12H20NO3+ 1 226.1438 0.09
  250.18 C15H24NO2+ 1 250.1802 -0.7
  268.191 C15H26NO3+ 1 268.1907 0.89
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 89546.4 2
  72.0808 362645.4 10
  74.06 540296.6 15
  98.0964 594258.4 16
  116.107 1922862.3 54
  121.0648 415926.1 11
  133.0647 128834.7 3
  159.0804 465733.6 13
  165.0912 109409.6 3
  176.107 430206.4 12
  177.0911 225562.3 6
  191.1066 1247659 35
  194.1177 180271.4 5
  218.154 510138.4 14
  226.1438 796892.8 22
  250.18 460703.1 13
  268.191 34926887 999
//