ACCESSION: MSBNK-Athens_Univ-AU275706
RECORD_TITLE: Labetalol; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.2-33.3 eV
AC$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 5.612 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$FOCUSED_ION: BASE_PEAK 411.219
MS$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-0924000000-e424fa1e9d8f8196843a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0546 C7H7+ 1 91.0542 3.97
92.0577 C6[13]CH7+ 1 92.0581 -4.83
133.1006 C10H13+ 1 133.1012 -4.6
134.0591 C8H8NO+ 1 134.06 -7.33
135.043 C8H7O2+ 1 135.0441 -7.69
136.0741 C8H10NO+ 1 136.0757 -11.5
144.0435 C9H6NO+ 1 144.0444 -5.92
147.0426 C9H7O2+ 1 147.0441 -9.74
162.054 C9H8NO2+ 1 162.055 -5.76
163.057 C8[13]CH8NO2+ 1 163.0589 -11.3
164.0692 C9H10NO2+ 1 164.0706 -8.39
165.0534 C9H9O3+ 2 165.0546 -7.32
165.0729 C8[13]CH10NO2+ 1 165.0745 -9.52
166.0578 C8[13]CH9O3+ 1 166.0585 -4.52
179.0805 C9H11N2O2+ 1 179.0815 -5.54
180.0644 C9H10NO3+ 2 180.0655 -6.28
180.0839 C8[13]CH11N2O2+ 1 180.0854 -8.45
181.0665 C8[13]CH10NO3+ 1 181.0694 -16.25
190.085 C11H12NO2+ 1 190.0863 -6.77
191.088 C10[13]CH12NO2+ 1 191.0902 -11.42
194.0801 C10H12NO3+ 2 194.0812 -5.4
207.1118 C11H15N2O2+ 2 207.1128 -4.82
208.0962 C11H14NO3+ 2 208.0968 -3.05
208.1147 C10[13]CH15N2O2+ 1 208.1167 -9.87
258.0136 C16H4NO3+ 1 258.0186 -19.32
294.1482 C19H20NO2+ 1 294.1489 -2.37
295.1516 C18[13]CH20NO2+ 1 295.1528 -3.94
296.1551 C17[13]C2H20NO2+ 1 296.1561 -3.4
311.1751 C19H23N2O2+ 1 311.1754 -1.12
312.16 C19H22NO3+ 1 312.1594 1.87
312.1749 C18[13]CH23N2O2+ 1 312.1793 -13.99
313.1626 C18[13]CH22NO3+ 1 313.1633 -2.38
329.1851 C19H25N2O3+ 1 329.186 -2.69
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
91.0546 30228 151
92.0577 2816 14
133.1006 1900 9
134.0591 6864 34
135.043 1708 8
136.0741 1512 7
144.0435 1924 9
147.0426 3976 19
162.054 199000 999
163.057 19836 99
164.0692 17104 85
165.0534 9004 45
165.0729 1760 8
166.0578 1140 5
179.0805 42592 213
180.0644 25400 127
180.0839 3044 15
181.0665 1720 8
190.085 16340 82
191.088 2764 13
194.0801 1300 6
207.1118 42952 215
208.0962 4144 20
208.1147 4460 22
258.0136 1112 5
294.1482 50052 251
295.1516 9596 48
296.1551 1668 8
311.1751 100280 503
312.16 42464 213
312.1749 14808 74
313.1626 6920 34
329.1851 2716 13
//
