ACCESSION: MSBNK-Athens_Univ-AU275701
RECORD_TITLE: Labetalol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2757

CH$NAME: Labetalol
CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₄N₂O₃
CH$EXACT_MASS: 328.1786926
CH$SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1
CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
CH$LINK: CAS 83167-24-2
CH$LINK: CHEBI 6343
CH$LINK: KEGG C07063
CH$LINK: PUBCHEM CID:3869
CH$LINK: INCHIKEY SGUAFYQXFOLMHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3734
CH$LINK: COMPTOX DTXSID2023191

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.594 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 411.2194
MS$FOCUSED_ION: PRECURSOR_M/Z 329.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-01t9-0009000000-37c8ab01c82889a916b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  162.0531 C9H8NO2+ 1 162.055 -11.54
  179.0806 C9H11N2O2+ 1 179.0815 -5.12
  207.112 C11H15N2O2+ 2 207.1128 -3.94
  294.1496 C19H20NO2+ 1 294.1489 2.52
  311.1756 C19H23N2O2+ 1 311.1754 0.57
  312.1783 C18[13]CH23N2O2+ 1 312.1793 -3.1
  313.1802 C17[13]C2H23N2O2+ 1 313.1827 -7.85
  329.1858 C19H25N2O3+ 1 329.186 -0.46
  330.1892 C18[13]CH25N2O3+ 1 330.1899 -2.04
  331.1917 C17[13]C2H25N2O3+ 1 331.1932 -4.48
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  162.0531 2516 6
  179.0806 3032 7
  207.112 7140 18
  294.1496 4672 11
  311.1756 212684 537
  312.1783 42396 107
  313.1802 4768 12
  329.1858 395380 999
  330.1892 88476 223
  331.1917 11452 28
//