ACCESSION: MSBNK-LCSB-LU022052
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 220
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3466
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3465
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 328.1787
CH$SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(=C1)C(N)=O
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.525 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 304.1303
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1714
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9021342.21582
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 2.99.2

PK$SPLASH: splash10-0a4i-0219000000-8cc82af2b76f42fc1f0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.73
  118.0298 C7H4NO- 1 118.0298 -0.06
  131.0377 C8H5NO- 1 131.0377 -0.06
  132.0455 C8H6NO- 1 132.0455 -0.03
  133.0171 C7H3NO2- 1 133.0169 1.43
  133.0533 C8H7NO- 1 133.0533 -0.24
  134.0247 C7H4NO2- 1 134.0248 -0.6
  136.0404 C7H6NO2- 1 136.0404 0.02
  144.0452 C9H6NO- 1 144.0455 -1.8
  146.0247 C8H4NO2- 1 146.0248 -0.11
  148.0403 C8H6NO2- 1 148.0404 -0.38
  149.048 C8H7NO2- 1 149.0482 -1.49
  150.056 C8H8NO2- 1 150.0561 -0.34
  157.0411 C9H5N2O- 1 157.0407 2.17
  158.0482 C9H6N2O- 1 158.0486 -2.36
  159.0564 C9H7N2O- 1 159.0564 -0.03
  162.056 C9H8NO2- 1 162.0561 -0.6
  163.0275 C8H5NO3- 1 163.0275 -0.16
  164.0351 C8H6NO3- 1 164.0353 -1.35
  171.0561 C10H7N2O- 1 171.0564 -1.63
  175.0513 C9H7N2O2- 1 175.0513 -0.16
  176.0591 C9H8N2O2- 1 176.0591 -0.05
  177.0669 C9H9N2O2- 1 177.067 -0.21
  181.0381 C11H5N2O- 1 181.0407 -14.43
  187.0876 C11H11N2O- 1 187.0877 -0.41
  199.088 C12H11N2O- 1 199.0877 1.47
  205.0981 C11H13N2O2- 1 205.0983 -0.83
  248.1081 C17H14NO- 1 248.1081 -0.02
  266.1551 C18H20NO- 1 266.155 0.14
  291.1504 C19H19N2O- 1 291.1503 0.39
  309.1609 C19H21N2O2- 1 309.1609 0.03
  327.1714 C19H23N2O3- 1 327.1714 0.01
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.9985 3711.1 1
  118.0298 37893 10
  131.0377 55745.5 15
  132.0455 170419.5 47
  133.0171 3602.1 1
  133.0533 4798.3 1
  134.0247 9667 2
  136.0404 11648.3 3
  144.0452 7184.4 2
  146.0247 46785.1 13
  148.0403 10868 3
  149.048 51254 14
  150.056 9751.1 2
  157.0411 3660.8 1
  158.0482 6308.3 1
  159.0564 22434.9 6
  162.056 25471.9 7
  163.0275 16675.6 4
  164.0351 14430.7 4
  171.0561 6410.9 1
  175.0513 53551.6 15
  176.0591 609762.1 171
  177.0669 32905.1 9
  181.0381 48347 13
  187.0876 38902.6 10
  199.088 16060.3 4
  205.0981 14976.5 4
  248.1081 12245.1 3
  266.1551 194987.8 54
  291.1504 531413.5 149
  309.1609 3553716.2 999
  327.1714 942864.9 265
//