MassBank Record: UF407202



 Metoprolol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407202
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4072

CH$NAME: Metoprolol CH$NAME: 1-[4-(2-Methoxyethyl)phenoxy]-3-(propan-2-ylamino)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: KEGG D02358 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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 17.049 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022 MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-cz00000000-a4ead9cd3340096bb484 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0808 C4H10N+ 1 72.0808 -0.06 74.06 C3H8NO+ 1 74.06 -0.36 77.0386 C6H5+ 1 77.0386 0.11 79.0543 C6H7+ 1 79.0542 0.38 84.0808 C5H10N+ 1 84.0808 0.62 91.0543 C7H7+ 1 91.0542 0.38 93.0699 C7H9+ 1 93.0699 -0.02 98.0965 C6H12N+ 1 98.0964 0.73 100.1122 C6H14N+ 1 100.1121 0.92 103.0543 C8H7+ 1 103.0542 0.3 105.0699 C8H9+ 1 105.0699 -0.2 107.0491 C7H7O+ 1 107.0491 -0.52 107.0854 C8H11+ 1 107.0855 -1.03 115.0543 C9H7+ 1 115.0542 0.36 116.1071 C6H14NO+ 1 116.107 0.71 117.0699 C9H9+ 1 117.0699 0.18 119.0493 C8H7O+ 1 119.0491 1.55 119.0855 C9H11+ 1 119.0855 0.13 120.057 C8H8O+ 1 120.057 0.17 121.0648 C8H9O+ 1 121.0648 0.39 129.0699 C10H9+ 1 129.0699 0.27 131.0491 C9H7O+ 1 131.0491 -0.53 131.0856 C10H11+ 1 131.0855 0.22 133.0649 C9H9O+ 1 133.0648 0.47 135.0806 C9H11O+ 1 135.0804 0.85 141.0701 C11H9+ 1 141.0699 1.4 144.0571 C10H8O+ 1 144.057 0.59 147.0808 C10H11O+ 1 147.0804 2.24 148.0758 C9H10NO+ 1 148.0757 0.77 151.076 C9H11O2+ 1 151.0754 4.01 159.0806 C11H11O+ 1 159.0804 1.02 163.0868 C9H11N2O+ 1 163.0866 1.08 169.0757 C11H9N2+ 1 169.076 -1.98 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 72.0808 109711 181 74.06 301016.6 498 77.0386 83849.8 138 79.0543 139811.4 231 84.0808 23258.6 38 91.0543 272726.6 451 93.0699 74954.5 124 98.0965 79565.7 131 100.1122 41039.5 67 103.0543 603551 999 105.0699 526841.9 872 107.0491 17140.9 28 107.0854 6853.8 11 115.0543 65302.1 108 116.1071 98243.6 162 117.0699 30188.6 49 119.0493 10198.4 16 119.0855 24243.2 40 120.057 36216.4 59 121.0648 493169.8 816 129.0699 44472.7 73 131.0491 24399.5 40 131.0856 81418.1 134 133.0649 467279.1 773 135.0806 63952.6 105 141.0701 43753.8 72 144.0571 93449.1 154 147.0808 28641.8 47 148.0758 117227 194 151.076 7480 12 159.0806 74640.2 123 163.0868 147292.9 243 169.0757 9479.1 15 //