MassBank Record: EA017209



 Metoprolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$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 //