MassBank Record: SM818851



 Labetalol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM818851
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8188

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$EXACT_MASS: 328.17869 CH$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$LINK: CHEMSPIDER 3734
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.247 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1715 MS$FOCUSED_ION: PRECURSOR_M/Z 327.1714 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0319000000-cd3fa186952809ae3558 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0413 C5H4N3- 1 106.0411 1.87 118.029 C5H2N4- 1 118.0285 4.49 131.0376 C8H5NO- 1 131.0377 -0.64 132.0453 C8H6NO- 1 132.0455 -1.1 133.0531 C8H7NO- 1 133.0533 -1.35 146.0247 C8H4NO2- 1 146.0248 -0.4 149.0482 C8H7NO2- 1 149.0482 -0.15 157.0408 C9H5N2O- 1 157.0407 0.56 158.0488 C9H6N2O- 1 158.0486 1.58 159.0562 C9H7N2O- 1 159.0564 -1.15 175.0513 C9H7N2O2- 1 175.0513 -0.01 176.0591 C9H8N2O2- 1 176.0591 0.13 177.0669 C9H9N2O2- 1 177.067 -0.07 185.0719 C11H9N2O- 1 185.072 -0.93 187.0877 C11H11N2O- 1 187.0877 0.24 199.0878 C12H11N2O- 1 199.0877 0.4 266.1554 C18H20NO- 1 266.155 1.45 291.1503 C19H19N2O- 1 291.1503 -0.05 309.1608 C19H21N2O2- 1 309.1609 -0.01 327.1714 C19H23N2O3- 1 327.1714 0.08 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 106.0413 22998.7 22 118.029 11839.7 11 131.0376 50587.9 49 132.0453 52431.4 50 133.0531 15572.6 15 146.0247 5693.7 5 149.0482 62203.1 60 157.0408 42047.6 40 158.0488 3108.8 3 159.0562 6591.4 6 175.0513 91802.7 89 176.0591 153983.2 149 177.0669 7077.3 6 185.0719 4520 4 187.0877 13394 13 199.0878 3317.7 3 266.1554 63463.8 61 291.1503 124443.9 120 309.1608 474030.7 460 327.1714 1028868.4 999 //