MassBank Record: EA017207



 Metoprolol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017207
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-0zml-5900000000-ca840796f27bfcb3bd0f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0383 C4H5+ 1 53.0386 -4.46 56.0494 C3H6N+ 1 56.0495 -0.99 58.0651 C3H8N+ 1 58.0651 -0.44 72.0807 C4H10N+ 1 72.0808 -0.36 74.0601 C3H8NO+ 1 74.06 0.13 77.0386 C6H5+ 1 77.0386 -0.35 79.0542 C6H7+ 1 79.0542 -0.59 84.0807 C5H10N+ 1 84.0808 -0.43 91.0542 C7H7+ 1 91.0542 -0.62 93.0699 C7H9+ 1 93.0699 -0.07 98.0964 C6H12N+ 1 98.0964 -0.57 100.1121 C6H14N+ 1 100.1121 0.24 103.0542 C8H7+ 1 103.0542 -0.45 104.0619 C8H8+ 1 104.0621 -1.27 105.0446 C6H5N2+ 1 105.0447 -1.28 105.0698 C8H9+ 1 105.0699 -0.73 107.0496 C7H7O+ 1 107.0491 4.38 115.0539 C9H7+ 1 115.0542 -2.75 116.0623 C9H8+ 1 116.0621 1.79 116.1065 C6H14NO+ 1 116.107 -4.4 119.0856 C9H11+ 1 119.0855 0.45 120.0575 C8H8O+ 1 120.057 4.78 121.0647 C8H9O+ 1 121.0648 -0.75 129.07 C10H9+ 1 129.0699 0.88 131.0486 C9H7O+ 1 131.0491 -3.9 131.0854 C10H11+ 1 131.0855 -1.04 133.0648 C9H9O+ 1 133.0648 0.07 135.0807 C9H11O+ 1 135.0804 1.69 144.0568 C10H8O+ 1 144.057 -1.08 148.0761 C9H10NO+ 1 148.0757 2.56 159.0801 C11H11O+ 1 159.0804 -2.27 163.0861 C9H11N2O+ 1 163.0866 -3.12 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 53.0383 59984 29 56.0494 644667.7 314 58.0651 165320.9 80 72.0807 299234.8 146 74.0601 790766.8 386 77.0386 442187.3 215 79.0542 530709 259 84.0807 92369.5 45 91.0542 908028.8 443 93.0699 325955.6 159 98.0964 84207.3 41 100.1121 128439.9 62 103.0542 2045622.5 999 104.0619 57741.3 28 105.0446 107080.6 52 105.0698 1182703.7 577 107.0496 86409.5 42 115.0539 170648 83 116.0623 166981.8 81 116.1065 48346.3 23 119.0856 52959.9 25 120.0575 51097.2 24 121.0647 936635.2 457 129.07 107107.3 52 131.0486 55381 27 131.0854 145857.9 71 133.0648 640120.4 312 135.0807 107079.9 52 144.0568 263517.7 128 148.0761 193318 94 159.0801 44640.2 21 163.0861 160302.6 78 //