ACCESSION: MSBNK-Athens_Univ-AU275702
RECORD_TITLE: Labetalol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 411.2188
MS$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-0449000000-50883205eb36ab3bbe41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0999 C10H13+ 2 133.1012 -9.91
162.0536 C9H8NO2+ 1 162.055 -8.29
163.0566 C8[13]CH8NO2+ 1 163.0589 -14.1
164.0688 C9H10NO2+ 1 164.0706 -10.95
165.0532 C9H9O3+ 2 165.0546 -8.61
179.0802 C9H11N2O2+ 1 179.0815 -7.42
180.0637 C9H10NO3+ 1 180.0655 -10.31
180.0836 C8[13]CH11N2O2+ 1 180.0854 -10.23
190.0846 C11H12NO2+ 1 190.0863 -8.81
207.1116 C11H15N2O2+ 1 207.1128 -5.68
208.115 C10[13]CH15N2O2+ 1 208.1167 -8.27
294.148 C19H20NO2+ 1 294.1489 -2.92
295.1514 C18[13]CH20NO2+ 1 295.1528 -4.45
296.1532 C17[13]C2H20NO2+ 1 296.1561 -9.74
311.1748 C19H23N2O2+ 1 311.1754 -2.09
312.1774 C18[13]CH23N2O2+ 1 312.1793 -6.25
313.1808 C17[13]C2H23N2O2+ 1 313.1827 -5.79
329.1846 C19H25N2O3+ 1 329.186 -4.16
330.1876 C18[13]CH25N2O3+ 1 330.1899 -7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
133.0999 2088 5
162.0536 113580 326
163.0566 9936 28
164.0688 13972 40
165.0532 2312 6
179.0802 66476 190
180.0637 1824 5
180.0836 6824 19
190.0846 13756 39
207.1116 74768 214
208.115 8696 24
294.148 97276 279
295.1514 20472 58
296.1532 2424 6
311.1748 347856 999
312.1774 62780 180
313.1808 6668 19
329.1846 13152 37
330.1876 3188 9
//
