ACCESSION: MSBNK-UFZ-UF407203
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-014i-0970000000-af48fd7b0dbd70f65107
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.06 C3H8NO+ 1 74.06 -1.18
  86.0965 C5H12N+ 1 86.0964 1.27
  91.0543 C7H7+ 1 91.0542 1.05
  96.0809 C6H10N+ 1 96.0808 1.08
  98.0965 C6H12N+ 1 98.0964 0.73
  105.0701 C8H9+ 1 105.0699 2.42
  116.1071 C6H14NO+ 1 116.107 1.31
  117.0703 C9H9+ 1 117.0699 3.37
  121.0649 C8H9O+ 1 121.0648 1.28
  129.0701 C10H9+ 1 129.0699 1.93
  131.0856 C10H11+ 1 131.0855 0.8
  133.065 C9H9O+ 1 133.0648 1.73
  135.0807 C9H11O+ 1 135.0804 2.21
  141.0698 C11H9+ 1 141.0699 -0.65
  143.0856 C11H11+ 1 143.0855 0.78
  144.0572 C10H8O+ 1 144.057 1.33
  147.0807 C10H11O+ 1 147.0804 1.93
  150.0916 C9H12NO+ 1 150.0913 1.81
  159.0807 C11H11O+ 1 159.0804 1.4
  161.0964 C11H13O+ 1 161.0961 1.98
  163.112 C11H15O+ 1 163.1117 1.61
  165.0914 C10H13O2+ 1 165.091 2.23
  176.1073 C11H14NO+ 1 176.107 1.49
  177.0913 C11H13O2+ 1 177.091 1.92
  179.107 C11H15O2+ 1 179.1067 1.67
  188.1281 C9H18NO3+ 1 188.1281 0.11
  191.1069 C12H15O2+ 1 191.1067 1.47
  194.1178 C11H16NO2+ 1 194.1176 1.46
  201.1279 C14H17O+ 1 201.1274 2.71
  218.1542 C14H20NO+ 1 218.1539 1.34
  226.1441 C12H20NO3+ 1 226.1438 1.46
  233.1535 C15H21O2+ 1 233.1536 -0.66
  250.1807 C15H24NO2+ 1 250.1802 2.18
  268.1911 C15H26NO3+ 1 268.1907 1.58
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  74.06 17066.6 3
  86.0965 15388.4 3
  91.0543 10444.1 2
  96.0809 10268.4 2
  98.0965 314767.2 73
  105.0701 14570.8 3
  116.1071 1855492.4 433
  117.0703 7386.3 1
  121.0649 382734 89
  129.0701 10934.5 2
  131.0856 56857.3 13
  133.065 212557.1 49
  135.0807 24835.7 5
  141.0698 11352.6 2
  143.0856 18440.6 4
  144.0572 11565.8 2
  147.0807 36364.7 8
  150.0916 18900.6 4
  159.0807 853507.1 199
  161.0964 185471.6 43
  163.112 68101.4 15
  165.0914 98587.7 23
  176.1073 388330.4 90
  177.0913 180336.2 42
  179.107 31245.3 7
  188.1281 10609.9 2
  191.1069 2085798.9 487
  194.1178 312368.1 73
  201.1279 38600.9 9
  218.1542 930017.6 217
  226.1441 569473.2 133
  233.1535 25514.7 5
  250.1807 256029 59
  268.1911 4271518.5 999
//