ACCESSION: MSBNK-Athens_Univ-AU275704
RECORD_TITLE: Labetalol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.618 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$SPLASH: splash10-03di-0900000000-3a940a4215fe89ab289f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0487 C8H6N+ 2 116.0495 -7.04
  117.0553 C5H9O3+ 2 117.0546 5.65
  119.0478 C8H7O+ 2 119.0491 -11.02
  120.043 C7H6NO+ 1 120.0444 -11.21
  133.0513 C8H7NO+ 1 133.0522 -6.56
  134.059 C8H8NO+ 1 134.06 -7.94
  135.0432 C8H7O2+ 1 135.0441 -6
  135.0624 C7[13]CH8NO+ 1 135.0639 -11.75
  136.0745 C8H10NO+ 1 136.0757 -8.98
  144.0431 C9H6NO+ 1 144.0444 -9.28
  145.0269 C9H5O2+ 1 145.0284 -10.72
  147.0431 C9H7O2+ 1 147.0441 -6.82
  162.0539 C9H8NO2+ 1 162.055 -6.25
  163.0378 C9H7O3+ 2 163.039 -7.4
  163.0569 C8[13]CH8NO2+ 1 163.0589 -12.09
  164.0683 C9H10NO2+ 1 164.0706 -14.23
  165.0534 C9H9O3+ 2 165.0546 -7.4
  166.0571 C8[13]CH9O3+ 1 166.0585 -8.31
  179.0803 C9H11N2O2+ 1 179.0815 -6.8
  180.0642 C9H10NO3+ 2 180.0655 -7.58
  181.067 C8[13]CH10NO3+ 1 181.0694 -13.4
  190.0853 C11H12NO2+ 1 190.0863 -5.22
  258.0131 C16H4NO3+ 1 258.0186 -21.01
  294.1483 C19H20NO2+ 1 294.1489 -1.81
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  116.0487 3160 16
  117.0553 1116 5
  119.0478 1308 6
  120.043 2196 11
  133.0513 2736 13
  134.059 28528 145
  135.0432 5160 26
  135.0624 2480 12
  136.0745 1496 7
  144.0431 8008 40
  145.0269 2224 11
  147.0431 10060 51
  162.0539 195668 999
  163.0378 1428 7
  163.0569 17800 90
  164.0683 6176 31
  165.0534 17600 89
  166.0571 1828 9
  179.0803 2044 10
  180.0642 9528 48
  181.067 1288 6
  190.0853 5236 26
  258.0131 1012 5
  294.1483 1988 10
//