ACCESSION: MSBNK-UFZ-UF407201
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4072

CH$NAME: Metoprolol
CH$NAME: 1-[4-(2-Methoxyethyl)phenoxy]-3-(propan-2-ylamino)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: KEGG D02358
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.049 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-00yi-2900000000-bcd2d1e9320ab40c0cbe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 -0.17
  74.06 C3H8NO+ 1 74.06 -0.15
  77.0384 C6H5+ 1 77.0386 -2.86
  79.0542 C6H7+ 1 79.0542 -0.49
  84.0808 C5H10N+ 1 84.0808 0.44
  86.0964 C5H12N+ 1 86.0964 -0.15
  91.0543 C7H7+ 1 91.0542 0.71
  93.07 C7H9+ 1 93.0699 1.13
  98.0965 C6H12N+ 1 98.0964 0.5
  100.1122 C6H14N+ 1 100.1121 1.3
  103.0543 C8H7+ 1 103.0542 1.05
  105.0699 C8H9+ 1 105.0699 0.67
  107.0492 C7H7O+ 1 107.0491 0.69
  107.0857 C8H11+ 1 107.0855 1.25
  115.0543 C9H7+ 1 115.0542 0.23
  116.1071 C6H14NO+ 1 116.107 0.91
  117.0699 C9H9+ 1 117.0699 0.38
  119.0491 C8H7O+ 1 119.0491 0.07
  119.0856 C9H11+ 1 119.0855 0.32
  120.057 C8H8O+ 1 120.057 0.62
  121.0649 C8H9O+ 1 121.0648 0.96
  129.07 C10H9+ 1 129.0699 1.1
  131.0495 C9H7O+ 1 131.0491 2.38
  131.0857 C10H11+ 1 131.0855 1.15
  133.0649 C9H9O+ 1 133.0648 0.92
  135.0806 C9H11O+ 1 135.0804 1.31
  141.0702 C11H9+ 1 141.0699 1.94
  144.0571 C10H8O+ 1 144.057 0.91
  147.0806 C10H11O+ 1 147.0804 0.99
  148.0758 C9H10NO+ 1 148.0757 0.87
  149.0958 C10H13O+ 1 149.0961 -1.75
  151.0757 C9H11O2+ 1 151.0754 2.5
  158.0958 C11H12N+ 1 158.0964 -4.08
  159.0806 C11H11O+ 1 159.0804 1.02
  161.0965 C11H13O+ 1 161.0961 2.74
  163.0868 C9H11N2O+ 1 163.0866 1.27
  163.1119 C11H15O+ 1 163.1117 0.67
  165.0912 C10H13O2+ 1 165.091 1.4
  169.0762 C11H9N2+ 1 169.076 0.91
  176.1072 C11H14NO+ 1 176.107 1.15
  177.0913 C11H13O2+ 1 177.091 1.58
  179.107 C11H15O2+ 1 179.1067 1.76
  188.1285 C9H18NO3+ 1 188.1281 2.22
  191.1068 C12H15O2+ 1 191.1067 0.91
  194.118 C11H16NO2+ 1 194.1176 2.32
  218.1542 C14H20NO+ 1 218.1539 1.27
  226.144 C12H20NO3+ 1 226.1438 1.19
  268.1912 C15H26NO3+ 1 268.1907 1.69
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  72.0808 311328.8 351
  74.06 567028 640
  77.0384 5670.5 6
  79.0542 12156.8 13
  84.0808 21847.9 24
  86.0964 7956.1 8
  91.0543 55416.7 62
  93.07 15308.9 17
  98.0965 439290.8 496
  100.1122 29150 32
  103.0543 48520.1 54
  105.0699 145215.8 163
  107.0492 3576.2 4
  107.0857 9925.6 11
  115.0543 8868.3 10
  116.1071 640993.1 723
  117.0699 19478.3 21
  119.0491 3645.4 4
  119.0856 28987.4 32
  120.057 5068.8 5
  121.0649 624221.3 704
  129.07 27590.8 31
  131.0495 12039.2 13
  131.0857 135697.8 153
  133.0649 884715.8 999
  135.0806 52605.9 59
  141.0702 35059.4 39
  144.0571 41272.3 46
  147.0806 82633.3 93
  148.0758 164412.6 185
  149.0958 4040.1 4
  151.0757 16679.5 18
  158.0958 4642.7 5
  159.0806 561335.3 633
  161.0965 18649 21
  163.0868 128104.4 144
  163.1119 24265.9 27
  165.0912 136984.4 154
  169.0762 18170.6 20
  176.1072 115852.1 130
  177.0913 94761.8 107
  179.107 31833.8 35
  188.1285 3211 3
  191.1068 249027.1 281
  194.118 15246.6 17
  218.1542 16792.7 18
  226.144 35439.5 40
  268.1912 166691.9 188
//