ACCESSION: MSBNK-Eawag-EA017201
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35%; 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
CH$LINK: COMPTOX DTXSID2023309

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-014l-0920000000-b7c75fc96ea4b12a1f40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0964 C6H12N+ 1 98.0964 0.04
  116.107 C6H14NO+ 1 116.107 -0.09
  121.0647 C8H9O+ 1 121.0648 -0.84
  131.0858 C10H11+ 1 131.0855 1.78
  133.0647 C9H9O+ 1 133.0648 -0.99
  135.0806 C9H11O+ 1 135.0804 1.03
  159.0805 C11H11O+ 1 159.0804 0.24
  161.0961 C11H13O+ 1 161.0961 -0.2
  163.1117 C11H15O+ 1 163.1117 -0.5
  165.0907 C10H13O2+ 1 165.091 -2.16
  176.107 C11H14NO+ 1 176.107 0.17
  177.091 C11H13O2+ 1 177.091 -0.03
  191.1067 C12H15O2+ 1 191.1067 0.02
  194.1176 C11H16NO2+ 1 194.1176 0.13
  201.1279 C14H17O+ 1 201.1274 2.33
  218.1538 C14H20NO+ 1 218.1539 -0.6
  226.1437 C12H20NO3+ 1 226.1438 -0.26
  233.1546 C15H21O2+ 1 233.1536 4.05
  250.1801 C15H24NO2+ 1 250.1802 -0.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  98.0964 1356750.6 132
  116.107 9502724.2 927
  121.0647 1735841.9 169
  131.0858 213326.8 20
  133.0647 802032.3 78
  135.0806 126270.4 12
  159.0805 3229219.4 315
  161.0961 703878.3 68
  163.1117 288012.9 28
  165.0907 341557.6 33
  176.107 1657119.2 161
  177.091 926728.3 90
  191.1067 10234631.2 999
  194.1176 1522978.1 148
  201.1279 149425.2 14
  218.1538 4820933.3 470
  226.1437 2944301.6 287
  233.1546 139223.4 13
  250.1801 1832212.8 178
//