ACCESSION: MSBNK-Eawag-EA017214
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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$SPLASH: splash10-014l-0920000000-851dcbef33e79ed22643
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0601 C3H8NO+ 1 74.06 0.27
  98.0964 C6H12N+ 1 98.0964 -0.16
  105.0699 C8H9+ 1 105.0699 0.41
  116.107 C6H14NO+ 1 116.107 0.08
  119.0855 C9H11+ 1 119.0855 0.2
  121.0648 C8H9O+ 1 121.0648 -0.18
  131.0855 C10H11+ 1 131.0855 -0.43
  133.0647 C9H9O+ 1 133.0648 -0.69
  135.0803 C9H11O+ 1 135.0804 -0.9
  141.07 C11H9+ 1 141.0699 1.16
  147.0803 C10H11O+ 1 147.0804 -0.83
  159.0804 C11H11O+ 1 159.0804 -0.13
  161.096 C11H13O+ 1 161.0961 -0.26
  163.1116 C11H15O+ 1 163.1117 -0.75
  165.0909 C10H13O2+ 1 165.091 -0.34
  169.0763 C11H9N2+ 1 169.076 1.92
  176.1069 C11H14NO+ 1 176.107 -0.57
  177.0909 C11H13O2+ 1 177.091 -0.43
  179.1066 C11H15O2+ 1 179.1067 -0.37
  191.1067 C12H15O2+ 1 191.1067 0.28
  194.1174 C11H16NO2+ 1 194.1176 -0.59
  201.1273 C14H17O+ 1 201.1274 -0.46
  218.1539 C14H20NO+ 1 218.1539 -0.23
  226.1437 C12H20NO3+ 1 226.1438 -0.53
  233.1535 C15H21O2+ 1 233.1536 -0.5
  250.18 C15H24NO2+ 1 250.1802 -0.7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  74.0601 41343.6 9
  98.0964 705751.1 161
  105.0699 24973.9 5
  116.107 4246576.8 972
  119.0855 17899.4 4
  121.0648 774638.9 177
  131.0855 83037.3 19
  133.0647 370766.2 84
  135.0803 29391 6
  141.07 26350.7 6
  147.0803 56986.4 13
  159.0804 1504098.8 344
  161.096 330323 75
  163.1116 143274.9 32
  165.0909 131951.3 30
  169.0763 18661 4
  176.1069 753582.8 172
  177.0909 411897 94
  179.1066 56486.3 12
  191.1067 4363704.1 999
  194.1174 630655.6 144
  201.1273 79685.9 18
  218.1539 2174850.9 497
  226.1437 1395515.2 319
  233.1535 63546.4 14
  250.18 739118.1 169
//