ACCESSION: MSBNK-UFZ-UF407202
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0kn9-3900000000-a4ead9cd3340096bb484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 -0.06
  74.06 C3H8NO+ 1 74.06 -0.36
  77.0386 C6H5+ 1 77.0386 0.11
  79.0543 C6H7+ 1 79.0542 0.38
  84.0808 C5H10N+ 1 84.0808 0.62
  91.0543 C7H7+ 1 91.0542 0.38
  93.0699 C7H9+ 1 93.0699 -0.02
  98.0965 C6H12N+ 1 98.0964 0.73
  100.1122 C6H14N+ 1 100.1121 0.92
  103.0543 C8H7+ 1 103.0542 0.3
  105.0699 C8H9+ 1 105.0699 -0.2
  107.0491 C7H7O+ 1 107.0491 -0.52
  107.0854 C8H11+ 1 107.0855 -1.03
  115.0543 C9H7+ 1 115.0542 0.36
  116.1071 C6H14NO+ 1 116.107 0.71
  117.0699 C9H9+ 1 117.0699 0.18
  119.0493 C8H7O+ 1 119.0491 1.55
  119.0855 C9H11+ 1 119.0855 0.13
  120.057 C8H8O+ 1 120.057 0.17
  121.0648 C8H9O+ 1 121.0648 0.39
  129.0699 C10H9+ 1 129.0699 0.27
  131.0491 C9H7O+ 1 131.0491 -0.53
  131.0856 C10H11+ 1 131.0855 0.22
  133.0649 C9H9O+ 1 133.0648 0.47
  135.0806 C9H11O+ 1 135.0804 0.85
  141.0701 C11H9+ 1 141.0699 1.4
  144.0571 C10H8O+ 1 144.057 0.59
  147.0808 C10H11O+ 1 147.0804 2.24
  148.0758 C9H10NO+ 1 148.0757 0.77
  151.076 C9H11O2+ 1 151.0754 4.01
  159.0806 C11H11O+ 1 159.0804 1.02
  163.0868 C9H11N2O+ 1 163.0866 1.08
  169.0757 C11H9N2+ 1 169.076 -1.98
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.0808 109711 181
  74.06 301016.6 498
  77.0386 83849.8 138
  79.0543 139811.4 231
  84.0808 23258.6 38
  91.0543 272726.6 451
  93.0699 74954.5 124
  98.0965 79565.7 131
  100.1122 41039.5 67
  103.0543 603551 999
  105.0699 526841.9 872
  107.0491 17140.9 28
  107.0854 6853.8 11
  115.0543 65302.1 108
  116.1071 98243.6 162
  117.0699 30188.6 49
  119.0493 10198.4 16
  119.0855 24243.2 40
  120.057 36216.4 59
  121.0648 493169.8 816
  129.0699 44472.7 73
  131.0491 24399.5 40
  131.0856 81418.1 134
  133.0649 467279.1 773
  135.0806 63952.6 105
  141.0701 43753.8 72
  144.0571 93449.1 154
  147.0808 28641.8 47
  148.0758 117227 194
  151.076 7480 12
  159.0806 74640.2 123
  163.0868 147292.9 243
  169.0757 9479.1 15
//