ACCESSION: MSBNK-Eawag-EA017205
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05gi-4900000000-73204756032f7604c22e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.71
  58.0652 C3H8N+ 1 58.0651 0.42
  72.0807 C4H10N+ 1 72.0808 -0.5
  74.06 C3H8NO+ 1 74.06 -0.14
  84.0806 C5H10N+ 1 84.0808 -2.45
  91.0546 C7H7+ 1 91.0542 3.88
  93.0699 C7H9+ 1 93.0699 0.04
  98.0963 C6H12N+ 1 98.0964 -1.49
  103.0542 C8H7+ 1 103.0542 -0.26
  105.07 C8H9+ 1 105.0699 0.79
  116.1069 C6H14NO+ 1 116.107 -0.87
  119.0853 C9H11+ 1 119.0855 -2.32
  121.0647 C8H9O+ 1 121.0648 -0.51
  129.0698 C10H9+ 1 129.0699 -0.36
  131.0855 C10H11+ 1 131.0855 -0.51
  133.0647 C9H9O+ 1 133.0648 -0.69
  135.0809 C9H11O+ 1 135.0804 3.25
  141.0701 C11H9+ 1 141.0699 1.8
  144.057 C10H8O+ 1 144.057 0.44
  147.0804 C10H11O+ 1 147.0804 -0.08
  148.0754 C9H10NO+ 1 148.0757 -1.83
  159.0802 C11H11O+ 1 159.0804 -1.39
  163.0866 C9H11N2O+ 1 163.0866 -0.12
  165.0907 C10H13O2+ 1 165.091 -1.98
  176.1068 C11H14NO+ 1 176.107 -1.25
  177.0911 C11H13O2+ 1 177.091 0.36
  191.1069 C12H15O2+ 1 191.1067 1.12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0494 1003858.7 308
  58.0652 235986 72
  72.0807 1517123.1 466
  74.06 2549353.7 784
  84.0806 98744.1 30
  91.0546 215678.9 66
  93.0699 133284.2 41
  98.0963 1095707.9 337
  103.0542 262031.8 80
  105.07 690242 212
  116.1069 1748323.4 538
  119.0853 111469 34
  121.0647 1978296.3 608
  129.0698 130658.1 40
  131.0855 600464.2 184
  133.0647 3245496.1 999
  135.0809 233814.8 71
  141.0701 134460.8 41
  144.057 175115.6 53
  147.0804 249182 76
  148.0754 569367.2 175
  159.0802 1759260.9 541
  163.0866 471134.9 145
  165.0907 280854.6 86
  176.1068 305151.6 93
  177.0911 290003.7 89
  191.1069 377333.1 116
//