MassBank Record: EA017211



 Metoprolol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA017211
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-05gi-4900000000-24d3886dc7605253aeb8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.1 58.0652 C3H8N+ 1 58.0651 0.76 70.0652 C4H8N+ 1 70.0651 1.2 72.0808 C4H10N+ 1 72.0808 0.34 74.0601 C3H8NO+ 1 74.06 0.54 79.0542 C6H7+ 1 79.0542 0.04 84.0808 C5H10N+ 1 84.0808 0.17 91.0542 C7H7+ 1 91.0542 -0.18 93.0698 C7H9+ 1 93.0699 -1.25 98.0964 C6H12N+ 1 98.0964 -0.06 100.1121 C6H14N+ 1 100.1121 -0.06 103.0542 C8H7+ 1 103.0542 0.23 105.0699 C8H9+ 1 105.0699 -0.16 107.0491 C7H7O+ 1 107.0491 -0.57 107.0857 C8H11+ 1 107.0855 1.24 115.0542 C9H7+ 1 115.0542 -0.41 116.107 C6H14NO+ 1 116.107 0.08 117.07 C9H9+ 1 117.0699 0.71 119.0857 C9H11+ 1 119.0855 1.29 121.0648 C8H9O+ 1 121.0648 -0.01 129.07 C10H9+ 1 129.0699 0.57 131.0492 C9H7O+ 1 131.0491 0.22 131.0856 C10H11+ 1 131.0855 0.63 133.0648 C9H9O+ 1 133.0648 0.22 135.0804 C9H11O+ 1 135.0804 -0.45 141.0699 C11H9+ 1 141.0699 0.17 144.0569 C10H8O+ 1 144.057 -0.18 147.0805 C10H11O+ 1 147.0804 0.06 148.0757 C9H10NO+ 1 148.0757 0.13 151.0753 C9H11O2+ 1 151.0754 -0.64 159.0804 C11H11O+ 1 159.0804 -0.2 161.0959 C11H13O+ 1 161.0961 -1.13 163.0866 C9H11N2O+ 1 163.0866 -0.06 163.1116 C11H15O+ 1 163.1117 -0.56 165.091 C10H13O2+ 1 165.091 0.02 169.0752 C11H9N2+ 1 169.076 -4.88 176.107 C11H14NO+ 1 176.107 0.22 177.0911 C11H13O2+ 1 177.091 0.76 191.1066 C12H15O2+ 1 191.1067 -0.19 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 56.0495 694921.5 303 58.0652 152333.8 66 70.0652 24955.1 10 72.0808 1002756.1 438 74.0601 1609410.7 703 79.0542 61061.8 26 84.0808 70714.6 30 91.0542 200368.1 87 93.0698 53280.3 23 98.0964 811046.8 354 100.1121 78278.4 34 103.0542 145415.1 63 105.0699 464631 203 107.0491 40508.7 17 107.0857 33215.9 14 115.0542 30074 13 116.107 1274374 557 117.07 57210.3 25 119.0857 67649.8 29 121.0648 1428330.2 624 129.07 96700.5 42 131.0492 53392 23 131.0856 358480.4 156 133.0648 2283913.7 999 135.0804 160537 70 141.0699 67001.4 29 144.0569 105446 46 147.0805 234084.8 102 148.0757 477591.9 208 151.0753 37537.3 16 159.0804 1066111.6 466 161.0959 37903.1 16 163.0866 407504.6 178 163.1116 41520.4 18 165.091 172781.4 75 169.0752 41125.5 17 176.107 122355.6 53 177.0911 123443.2 53 191.1066 325527.6 142 //