ACCESSION: EA017204
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  56.0495 1 C3H6N+ 56.0495 -0.46
  58.0651 1 C3H8N+ 58.0651 0.25
  72.0808 1 C4H10N+ 72.0808 0.34
  74.0601 1 C3H8NO+ 74.06 0.27
  93.0696 1 C7H9+ 93.0699 -2.65
  98.0964 1 C6H12N+ 98.0964 0.14
  100.1125 1 C6H14N+ 100.1121 4.04
  105.0699 1 C8H9+ 105.0699 0.03
  116.107 1 C6H14NO+ 116.107 0
  121.0648 1 C8H9O+ 121.0648 0.24
  131.0856 1 C10H11+ 131.0855 0.33
  133.0648 1 C9H9O+ 133.0648 0.37
  135.0808 1 C9H11O+ 135.0804 2.58
  141.0699 1 C11H9+ 141.0699 0.38
  147.0805 1 C10H11O+ 147.0804 0.13
  148.0756 1 C9H10NO+ 148.0757 -0.75
  159.0805 1 C11H11O+ 159.0804 0.05
  161.0958 1 C11H13O+ 161.0961 -1.62
  163.1119 1 C11H15O+ 163.1117 1.03
  165.091 1 C10H13O2+ 165.091 -0.1
  169.0758 1 C11H9N2+ 169.076 -1.09
  176.107 1 C11H14NO+ 176.107 0.28
  177.0909 1 C11H13O2+ 177.091 -0.66
  179.1066 1 C11H15O2+ 179.1067 -0.43
  191.1067 1 C12H15O2+ 191.1067 0.07
  194.1175 1 C11H16NO2+ 194.1176 -0.18
  218.1539 1 C14H20NO+ 218.1539 0
  226.1438 1 C12H20NO3+ 226.1438 0.27
  250.1797 1 C15H24NO2+ 250.1802 -1.98
  268.1904 1 C15H26NO3+ 268.1907 -1.38
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  56.0495 737987.1 126
  58.0651 183622.7 31
  72.0808 1601197.6 274
  74.0601 2427236.1 416
  93.0696 47017.9 8
  98.0964 2170307.6 372
  100.1125 60568.3 10
  105.0699 181402.5 31
  116.107 3614217.5 620
  121.0648 1933076.6 331
  131.0856 254255.8 43
  133.0648 1875703.3 321
  135.0808 74164.9 12
  141.0699 61404.5 10
  147.0805 254648.6 43
  148.0756 363033.2 62
  159.0805 2311098.1 396
  161.0958 135640.5 23
  163.1119 99227.1 17
  165.091 529839.1 90
  169.0758 52396.1 8
  176.107 893590.7 153
  177.0909 544225.7 93
  179.1066 125942.6 21
  191.1067 2296958.5 394
  194.1175 250892.2 43
  218.1539 411005.7 70
  226.1438 713717.6 122
  250.1797 223706.4 38
  268.1904 5822570.7 999
