MassBank Record: EA017205



 Metoprolol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017205
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-05gi-4900000000-73204756032f7604c22e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.71 58.0652 C3H8N+ 1 58.0651 0.42 72.0807 C4H10N+ 1 72.0808 -0.5 74.06 C3H8NO+ 1 74.06 -0.14 84.0806 C5H10N+ 1 84.0808 -2.45 91.0546 C7H7+ 1 91.0542 3.88 93.0699 C7H9+ 1 93.0699 0.04 98.0963 C6H12N+ 1 98.0964 -1.49 103.0542 C8H7+ 1 103.0542 -0.26 105.07 C8H9+ 1 105.0699 0.79 116.1069 C6H14NO+ 1 116.107 -0.87 119.0853 C9H11+ 1 119.0855 -2.32 121.0647 C8H9O+ 1 121.0648 -0.51 129.0698 C10H9+ 1 129.0699 -0.36 131.0855 C10H11+ 1 131.0855 -0.51 133.0647 C9H9O+ 1 133.0648 -0.69 135.0809 C9H11O+ 1 135.0804 3.25 141.0701 C11H9+ 1 141.0699 1.8 144.057 C10H8O+ 1 144.057 0.44 147.0804 C10H11O+ 1 147.0804 -0.08 148.0754 C9H10NO+ 1 148.0757 -1.83 159.0802 C11H11O+ 1 159.0804 -1.39 163.0866 C9H11N2O+ 1 163.0866 -0.12 165.0907 C10H13O2+ 1 165.091 -1.98 176.1068 C11H14NO+ 1 176.107 -1.25 177.0911 C11H13O2+ 1 177.091 0.36 191.1069 C12H15O2+ 1 191.1067 1.12 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 56.0494 1003858.7 308 58.0652 235986 72 72.0807 1517123.1 466 74.06 2549353.7 784 84.0806 98744.1 30 91.0546 215678.9 66 93.0699 133284.2 41 98.0963 1095707.9 337 103.0542 262031.8 80 105.07 690242 212 116.1069 1748323.4 538 119.0853 111469 34 121.0647 1978296.3 608 129.0698 130658.1 40 131.0855 600464.2 184 133.0647 3245496.1 999 135.0809 233814.8 71 141.0701 134460.8 41 144.057 175115.6 53 147.0804 249182 76 148.0754 569367.2 175 159.0802 1759260.9 541 163.0866 471134.9 145 165.0907 280854.6 86 176.1068 305151.6 93 177.0911 290003.7 89 191.1069 377333.1 116 //