ACCESSION: MSBNK-UFZ-WANA272911C9CFPH
RECORD_TITLE: Labetalol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 328.178692628
CH$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 D08106
CH$LINK: PUBCHEM CID:3869
CH$LINK: INCHIKEY SGUAFYQXFOLMHL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3734
CH$LINK: COMPTOX DTXSID2023191

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.162 min

MS$FOCUSED_ION: BASE_PEAK 329.187
MS$FOCUSED_ION: PRECURSOR_M/Z 329.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43695192
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-03dl-3931000000-78355a07363ae0274597
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.2
  133.1012 C10H13+ 1 133.1012 0.03
  134.06 C8H8NO+ 1 134.06 -0.57
  136.0755 C8H10NO+ 1 136.0757 -1.35
  144.0442 C9H6NO+ 1 144.0444 -1.64
  147.0441 C9H7O2+ 1 147.0441 -0.02
  148.1123 C10H14N+ 1 148.1121 1.84
  161.0593 C10H9O2+ 1 161.0597 -2.29
  162.055 C9H8NO2+ 1 162.055 0.47
  164.0706 C9H10NO2+ 1 164.0706 0.27
  165.0549 C9H9O3+ 1 165.0546 1.41
  179.0816 C9H11N2O2+ 1 179.0815 0.4
  180.066 C9H10NO3+ 1 180.0655 2.64
  190.0863 C11H12NO2+ 1 190.0863 0.46
  207.1128 C11H15N2O2+ 1 207.1128 0.11
  252.102 C16H14NO2+ 1 252.1019 0.29
  294.149 C19H20NO2+ 1 294.1489 0.41
  311.1755 C19H23N2O2+ 1 311.1754 0.21
  312.1592 C19H22NO3+ 1 312.1594 -0.7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 2996650.8 539
  133.1012 112365.5 20
  134.06 46534.7 8
  136.0755 24555.4 4
  144.0442 18386 3
  147.0441 93385.4 16
  148.1123 19910.5 3
  161.0593 28538.5 5
  162.055 5551296 999
  164.0706 561546.9 101
  165.0549 49388.9 8
  179.0816 1267444.4 228
  180.066 43725.1 7
  190.0863 735326.5 132
  207.1128 1076802.8 193
  252.102 29551 5
  294.149 2157377 388
  311.1755 959182.6 172
  312.1592 64738.4 11
//