ACCESSION: MSBNK-Athens_Univ-AU275703
RECORD_TITLE: Labetalol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.626 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$FOCUSED_ION: BASE_PEAK 411.2191
MS$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$SPLASH: splash10-03di-0910000000-d46abfde527ecce1dea0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0593 C8H8NO+ 1 134.06 -5.66
  135.0434 C8H7O2+ 1 135.0441 -4.92
  136.0745 C8H10NO+ 1 136.0757 -8.59
  144.0432 C9H6NO+ 1 144.0444 -7.95
  147.0425 C9H7O2+ 1 147.0441 -10.7
  162.0539 C9H8NO2+ 1 162.055 -6.3
  163.0568 C8[13]CH8NO2+ 1 163.0589 -12.63
  164.0693 C9H10NO2+ 1 164.0706 -8.05
  165.0532 C9H9O3+ 2 165.0546 -8.43
  165.0734 C8[13]CH10NO2+ 1 165.0745 -6.91
  179.0804 C9H11N2O2+ 1 179.0815 -6.32
  180.0642 C9H10NO3+ 2 180.0655 -7.27
  180.0828 C8[13]CH11N2O2+ 1 180.0854 -14.47
  190.085 C11H12NO2+ 1 190.0863 -6.85
  191.0883 C10[13]CH12NO2+ 1 191.0902 -9.77
  207.1116 C11H15N2O2+ 1 207.1128 -5.69
  208.0952 C11H14NO3+ 2 208.0968 -7.86
  208.1144 C10[13]CH15N2O2+ 1 208.1167 -11.13
  252.1008 C16H14NO2+ 1 252.1019 -4.38
  294.1486 C19H20NO2+ 1 294.1489 -1.02
  295.1505 C18[13]CH20NO2+ 1 295.1528 -7.66
  311.1754 C19H23N2O2+ 1 311.1754 0.02
  312.1589 C19H22NO3+ 1 312.1594 -1.55
  313.1616 C18[13]CH22NO3+ 1 313.1633 -5.42
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  134.0593 10304 35
  135.0434 1836 6
  136.0745 1628 5
  144.0432 2444 8
  147.0425 7100 24
  162.0539 290572 999
  163.0568 23880 82
  164.0693 19896 68
  165.0532 13576 46
  165.0734 1716 5
  179.0804 21584 74
  180.0642 9816 33
  180.0828 2376 8
  190.085 26744 91
  191.0883 3532 12
  207.1116 13936 47
  208.0952 2256 7
  208.1144 2092 7
  252.1008 1600 5
  294.1486 40196 138
  295.1505 10200 35
  311.1754 9624 33
  312.1589 12528 43
  313.1616 2368 8
//