MassBank Record: EA017213



 Metoprolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017213
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000 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: splash10-0zmi-5900000000-9b22afca158afbaeb6d1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0385 C4H5+ 1 53.0386 -0.88 56.0495 C3H6N+ 1 56.0495 -0.28 58.0651 C3H8N+ 1 58.0651 -0.1 72.0808 C4H10N+ 1 72.0808 -0.08 74.06 C3H8NO+ 1 74.06 0 77.0386 C6H5+ 1 77.0386 -0.22 79.0542 C6H7+ 1 79.0542 -0.08 84.0808 C5H10N+ 1 84.0808 0.76 91.0542 C7H7+ 1 91.0542 -0.18 93.0699 C7H9+ 1 93.0699 -0.29 98.0965 C6H12N+ 1 98.0964 0.76 100.112 C6H14N+ 1 100.1121 -1.16 103.0542 C8H7+ 1 103.0542 0.13 104.0621 C8H8+ 1 104.0621 0.27 105.0446 C6H5N2+ 1 105.0447 -1 105.0699 C8H9+ 1 105.0699 -0.06 107.0491 C7H7O+ 1 107.0491 -0.57 115.0542 C9H7+ 1 115.0542 -0.14 116.062 C9H8+ 1 116.0621 -0.45 116.107 C6H14NO+ 1 116.107 -0.26 117.07 C9H9+ 1 117.0699 1.05 119.0491 C8H7O+ 1 119.0491 -0.43 119.0854 C9H11+ 1 119.0855 -0.73 120.0569 C8H8O+ 1 120.057 -0.39 121.0648 C8H9O+ 1 121.0648 -0.18 129.0699 C10H9+ 1 129.0699 0.41 131.0491 C9H7O+ 1 131.0491 -0.09 131.0855 C10H11+ 1 131.0855 -0.13 133.0647 C9H9O+ 1 133.0648 -0.46 135.0804 C9H11O+ 1 135.0804 -0.6 141.0698 C11H9+ 1 141.0699 -0.69 144.0569 C10H8O+ 1 144.057 -0.32 147.0805 C10H11O+ 1 147.0804 0.13 148.0756 C9H10NO+ 1 148.0757 -0.61 159.0803 C11H11O+ 1 159.0804 -0.83 163.0866 C9H11N2O+ 1 163.0866 -0.18 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 53.0385 16523.2 12 56.0495 395686.8 295 58.0651 87111.2 65 72.0808 230662.7 172 74.06 535153.3 400 77.0386 227006.8 169 79.0542 323503 241 84.0808 55233.7 41 91.0542 652601.8 487 93.0699 124079.7 92 98.0965 38778 28 100.112 55519.3 41 103.0542 1336442.8 999 104.0621 53036.9 39 105.0446 78230.4 58 105.0699 802462.2 599 107.0491 38457.4 28 115.0542 176078.1 131 116.062 129543.8 96 116.107 99141.1 74 117.07 44375.9 33 119.0491 23040.3 17 119.0854 18709.9 13 120.0569 60568.3 45 121.0648 566224.5 423 129.0699 50596.9 37 131.0491 36119.9 26 131.0855 71430.5 53 133.0647 390763 292 135.0804 70354.6 52 141.0698 53443.7 39 144.0569 145701.5 108 147.0805 22736.3 16 148.0756 100688.8 75 159.0803 37993.2 28 163.0866 116590.7 87 //