ACCESSION: MSBNK-Eawag-EA017212
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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$SPLASH: splash10-05gi-4900000000-08c6d3455af24f523db2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.46
  58.0651 C3H8N+ 1 58.0651 -0.61
  70.0654 C4H8N+ 1 70.0651 3.77
  72.0808 C4H10N+ 1 72.0808 -0.08
  74.06 C3H8NO+ 1 74.06 -0.14
  77.0386 C6H5+ 1 77.0386 0.04
  79.0542 C6H7+ 1 79.0542 -0.46
  84.0808 C5H10N+ 1 84.0808 0.05
  91.0542 C7H7+ 1 91.0542 -0.4
  93.0699 C7H9+ 1 93.0699 -0.29
  98.0964 C6H12N+ 1 98.0964 -0.67
  100.112 C6H14N+ 1 100.1121 -0.66
  103.0542 C8H7+ 1 103.0542 0.03
  104.0623 C8H8+ 1 104.0621 2.19
  105.0699 C8H9+ 1 105.0699 -0.16
  107.0493 C7H7O+ 1 107.0491 1.58
  115.0541 C9H7+ 1 115.0542 -0.75
  116.0619 C9H8+ 1 116.0621 -1.05
  116.1069 C6H14NO+ 1 116.107 -0.61
  117.07 C9H9+ 1 117.0699 1.39
  119.0496 C8H7O+ 1 119.0491 3.85
  119.0855 C9H11+ 1 119.0855 -0.39
  120.0568 C8H8O+ 1 120.057 -1.3
  121.0648 C8H9O+ 1 121.0648 -0.34
  129.0698 C10H9+ 1 129.0699 -0.83
  131.0494 C9H7O+ 1 131.0491 2.05
  131.0855 C10H11+ 1 131.0855 -0.13
  133.0648 C9H9O+ 1 133.0648 -0.24
  135.0804 C9H11O+ 1 135.0804 -0.31
  141.0698 C11H9+ 1 141.0699 -0.54
  144.057 C10H8O+ 1 144.057 0.23
  147.0803 C10H11O+ 1 147.0804 -0.76
  148.0757 C9H10NO+ 1 148.0757 0.2
  159.0805 C11H11O+ 1 159.0804 0.12
  163.0865 C9H11N2O+ 1 163.0866 -0.3
  165.0913 C10H13O2+ 1 165.091 1.78
  177.0907 C11H13O2+ 1 177.091 -1.73
  191.1072 C12H15O2+ 1 191.1067 2.74
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  56.0495 589458.9 419
  58.0651 128205.9 91
  70.0654 20602.5 14
  72.0808 464290.5 330
  74.06 984800.4 701
  77.0386 73411.1 52
  79.0542 270788.3 192
  84.0808 62555.9 44
  91.0542 465267.7 331
  93.0699 124870.5 88
  98.0964 273946.8 195
  100.112 138000.9 98
  103.0542 819731.7 583
  104.0623 26738.5 19
  105.0699 997014.6 709
  107.0493 27685.4 19
  115.0541 105797.6 75
  116.0619 80190.8 57
  116.1069 316587 225
  117.07 83327.8 59
  119.0496 31949.6 22
  119.0855 59776.8 42
  120.0568 55096.6 39
  121.0648 1096230.3 780
  129.0698 109742.2 78
  131.0494 75981.9 54
  131.0855 264501.6 188
  133.0648 1403206.8 999
  135.0804 118621.8 84
  141.0698 102843.2 73
  144.057 157888.9 112
  147.0803 76686.1 54
  148.0757 293549.2 208
  159.0805 312166.1 222
  163.0865 393278.7 279
  165.0913 30054.6 21
  177.0907 25565.5 18
  191.1072 46549 33
//