MassBank Record: EA017204



 Metoprolol; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //