ACCESSION: MSBNK-Eawag-EA017206
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 75%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-05fr-4900000000-597c5d64a09cf1b8f88d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.065 C3H8N+ 1 58.0651 -2.16
  72.0807 C4H10N+ 1 72.0808 -0.63
  74.06 C3H8NO+ 1 74.06 0
  77.0383 C6H5+ 1 77.0386 -2.94
  79.0541 C6H7+ 1 79.0542 -1.73
  91.0541 C7H7+ 1 91.0542 -1.06
  98.0963 C6H12N+ 1 98.0964 -1.49
  103.0542 C8H7+ 1 103.0542 0.23
  105.07 C8H9+ 1 105.0699 0.89
  115.0547 C9H7+ 1 115.0542 4.37
  116.1068 C6H14NO+ 1 116.107 -1.99
  121.0648 C8H9O+ 1 121.0648 -0.34
  131.0857 C10H11+ 1 131.0855 1.32
  133.0649 C9H9O+ 1 133.0648 0.44
  135.0804 C9H11O+ 1 135.0804 -0.23
  148.0759 C9H10NO+ 1 148.0757 1.55
  159.0806 C11H11O+ 1 159.0804 0.81
  163.0863 C9H11N2O+ 1 163.0866 -2.08
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0495 836676.4 421
  58.065 210464.4 106
  72.0807 716042.5 360
  74.06 1653474.1 833
  77.0383 145081.8 73
  79.0541 289297.1 145
  91.0541 732560.3 369
  98.0963 317644.9 160
  103.0542 1439491.5 725
  105.07 1194848.5 602
  115.0547 246585.3 124
  116.1068 440220.9 221
  121.0648 1670550.3 841
  131.0857 423985.8 213
  133.0649 1982351.3 999
  135.0804 352474.6 177
  148.0759 466519 235
  159.0806 461198.4 232
  163.0863 663880.2 334
//