ACCESSION: MSBNK-UFZ-WANA272913D9F1PH
RECORD_TITLE: Labetalol; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-03dl-4900000000-fc3d30d50cf4874d6605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.28
  105.0702 C8H9+ 1 105.0699 2.84
  106.0652 C7H8N+ 1 106.0651 0.24
  107.0492 C7H7O+ 1 107.0491 0.36
  119.0491 C8H7O+ 1 119.0491 -0.51
  120.0445 C7H6NO+ 1 120.0444 1.17
  133.1012 C10H13+ 1 133.1012 0.37
  134.0601 C8H8NO+ 1 134.06 0.45
  135.0439 C8H7O2+ 1 135.0441 -0.86
  136.0754 C8H10NO+ 1 136.0757 -1.8
  144.0444 C9H6NO+ 1 144.0444 0.16
  145.0282 C9H5O2+ 1 145.0284 -1.38
  147.0441 C9H7O2+ 1 147.0441 -0.02
  148.1125 C10H14N+ 1 148.1121 2.66
  161.0599 C10H9O2+ 1 161.0597 1.4
  162.055 C9H8NO2+ 1 162.055 0.56
  164.0706 C9H10NO2+ 1 164.0706 -0.01
  165.0547 C9H9O3+ 1 165.0546 0.21
  179.0816 C9H11N2O2+ 1 179.0815 0.57
  180.0655 C9H10NO3+ 1 180.0655 -0.07
  190.0863 C11H12NO2+ 1 190.0863 0.38
  207.113 C11H15N2O2+ 1 207.1128 0.85
  252.1021 C16H14NO2+ 1 252.1019 0.72
  294.1489 C19H20NO2+ 1 294.1489 0.31
  311.1757 C19H23N2O2+ 1 311.1754 0.8
  312.1606 C19H22NO3+ 1 312.1594 3.8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.0543 1791937.2 672
  105.0702 4895.2 1
  106.0652 10003 3
  107.0492 6081.1 2
  119.0491 13684.6 5
  120.0445 10835.7 4
  133.1012 17250.9 6
  134.0601 51062.9 19
  135.0439 7250.4 2
  136.0754 19678.5 7
  144.0444 14784.2 5
  145.0282 5417.3 2
  147.0441 86816 32
  148.1125 4345.9 1
  161.0599 11464.7 4
  162.055 2662334.2 999
  164.0706 173419.3 65
  165.0547 76265 28
  179.0816 148180.1 55
  180.0655 34807.3 13
  190.0863 220130.8 82
  207.113 63594.1 23
  252.1021 6729.3 2
  294.1489 254037.4 95
  311.1757 17214.2 6
  312.1606 5840.6 2
//