ACCESSION: MSBNK-Athens_Univ-AU275705
RECORD_TITLE: Labetalol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.586 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$FOCUSED_ION: BASE_PEAK 411.2192
MS$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-0900000000-f194997e2656d8a79f29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0491 C8H6N+ 2 116.0495 -3.6
117.0317 C8H5O+ 2 117.0335 -15.3
117.0556 C5H9O3+ 2 117.0546 8.57
118.0644 C8H8N+ 2 118.0651 -6
119.0491 C8H7O+ 1 119.0491 -0.4
120.0442 C7H6NO+ 1 120.0444 -1.98
121.0271 C7H5O2+ 1 121.0284 -10.51
133.0266 C8H5O2+ 1 133.0284 -13.45
133.0514 C8H7NO+ 1 133.0522 -5.97
134.0589 C8H8NO+ 1 134.06 -8.5
135.0428 C8H7O2+ 1 135.0441 -9.07
135.0622 C7[13]CH8NO+ 1 135.0639 -12.76
136.0472 C7[13]CH7O2+ 1 136.048 -5.28
136.0754 C8H10NO+ 1 136.0757 -2.45
144.0432 C9H6NO+ 1 144.0444 -8.42
145.0266 C9H5O2+ 1 145.0284 -12.22
145.0467 C8[13]CH6NO+ 1 145.0483 -10.75
146.0585 C9H8NO+ 1 146.06 -10.7
147.0426 C9H7O2+ 1 147.0441 -9.85
148.046 C8[13]CH7O2+ 1 148.048 -12.94
160.0381 C9H6NO2+ 1 160.0393 -7.62
161.045 C9H7NO2+ 1 161.0471 -13.49
162.0537 C9H8NO2+ 1 162.055 -7.89
163.0372 C9H7O3+ 1 163.039 -10.9
163.0569 C8[13]CH8NO2+ 1 163.0589 -11.71
164.0608 C13H8+ 2 164.0621 -7.84
164.0668 C9H10NO2+ 1 164.0706 -23.23
165.0536 C9H9O3+ 2 165.0546 -6.14
166.0579 C8[13]CH9O3+ 1 166.0585 -3.87
172.0742 C11H10NO+ 1 172.0757 -8.64
180.065 C12H8N2+ 2 180.0682 -17.5
181.0684 C11[13]CH8N2+ 1 181.0721 -20.31
190.0855 C11H12NO2+ 1 190.0863 -3.93
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
116.0491 6052 88
117.0317 932 13
117.0556 2536 37
118.0644 548 8
119.0491 1588 23
120.0442 2480 36
121.0271 364 5
133.0266 412 6
133.0514 5048 74
134.0589 36268 532
135.0428 7720 113
135.0622 3708 54
136.0472 992 14
136.0754 428 6
144.0432 8856 130
145.0266 2500 36
145.0467 880 12
146.0585 484 7
147.0426 5312 78
148.046 708 10
160.0381 564 8
161.045 492 7
162.0537 68020 999
163.0372 948 13
163.0569 9100 133
164.0608 972 14
164.0668 1220 17
165.0536 10752 157
166.0579 968 14
172.0742 620 9
180.065 3500 51
181.0684 600 8
190.0855 372 5
//
