ACCESSION: MSBNK-Eawag-EA017207
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0zml-5900000000-ca840796f27bfcb3bd0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.46
  56.0494 C3H6N+ 1 56.0495 -0.99
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0807 C4H10N+ 1 72.0808 -0.36
  74.0601 C3H8NO+ 1 74.06 0.13
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 -0.59
  84.0807 C5H10N+ 1 84.0808 -0.43
  91.0542 C7H7+ 1 91.0542 -0.62
  93.0699 C7H9+ 1 93.0699 -0.07
  98.0964 C6H12N+ 1 98.0964 -0.57
  100.1121 C6H14N+ 1 100.1121 0.24
  103.0542 C8H7+ 1 103.0542 -0.45
  104.0619 C8H8+ 1 104.0621 -1.27
  105.0446 C6H5N2+ 1 105.0447 -1.28
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0496 C7H7O+ 1 107.0491 4.38
  115.0539 C9H7+ 1 115.0542 -2.75
  116.0623 C9H8+ 1 116.0621 1.79
  116.1065 C6H14NO+ 1 116.107 -4.4
  119.0856 C9H11+ 1 119.0855 0.45
  120.0575 C8H8O+ 1 120.057 4.78
  121.0647 C8H9O+ 1 121.0648 -0.75
  129.07 C10H9+ 1 129.0699 0.88
  131.0486 C9H7O+ 1 131.0491 -3.9
  131.0854 C10H11+ 1 131.0855 -1.04
  133.0648 C9H9O+ 1 133.0648 0.07
  135.0807 C9H11O+ 1 135.0804 1.69
  144.0568 C10H8O+ 1 144.057 -1.08
  148.0761 C9H10NO+ 1 148.0757 2.56
  159.0801 C11H11O+ 1 159.0804 -2.27
  163.0861 C9H11N2O+ 1 163.0866 -3.12
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0383 59984 29
  56.0494 644667.7 314
  58.0651 165320.9 80
  72.0807 299234.8 146
  74.0601 790766.8 386
  77.0386 442187.3 215
  79.0542 530709 259
  84.0807 92369.5 45
  91.0542 908028.8 443
  93.0699 325955.6 159
  98.0964 84207.3 41
  100.1121 128439.9 62
  103.0542 2045622.5 999
  104.0619 57741.3 28
  105.0446 107080.6 52
  105.0698 1182703.7 577
  107.0496 86409.5 42
  115.0539 170648 83
  116.0623 166981.8 81
  116.1065 48346.3 23
  119.0856 52959.9 25
  120.0575 51097.2 24
  121.0647 936635.2 457
  129.07 107107.3 52
  131.0486 55381 27
  131.0854 145857.9 71
  133.0648 640120.4 312
  135.0807 107079.9 52
  144.0568 263517.7 128
  148.0761 193318 94
  159.0801 44640.2 21
  163.0861 160302.6 78
//