ACCESSION: MSBNK-LCSB-LU022005
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 75; 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 7100
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7098
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13.584 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 329.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15610607.25
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$SPLASH: splash10-0006-9600000000-4a7e06bc1d9d7ad41ab0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.04
  55.0179 C3H3O+ 1 55.0178 0.68
  55.0543 C4H7+ 1 55.0542 1.08
  63.023 C5H3+ 1 63.0229 1.23
  65.0385 C5H5+ 1 65.0386 -0.54
  67.0542 C5H7+ 1 67.0542 -0.53
  68.9971 C3HO2+ 1 68.9971 -0.6
  77.0384 C6H5+ 1 77.0386 -2.66
  79.0542 C6H7+ 1 79.0542 -0.47
  80.0495 C5H6N+ 1 80.0495 -0.16
  89.0386 C7H5+ 1 89.0386 0.04
  91.0542 C7H7+ 1 91.0542 -0.09
  92.0494 C6H6N+ 1 92.0495 -0.78
  93.0335 C6H5O+ 1 93.0335 -0.03
  94.0651 C6H8N+ 1 94.0651 0.01
  95.0491 C6H7O+ 1 95.0491 -0.14
  96.0444 C5H6NO+ 1 96.0444 0.08
  105.0445 C6H5N2+ 1 105.0447 -1.87
  105.0698 C8H9+ 1 105.0699 -0.4
  106.0651 C7H8N+ 1 106.0651 0.03
  107.0491 C7H7O+ 1 107.0491 -0.09
  110.0601 C6H8NO+ 1 110.06 0.74
  116.0494 C8H6N+ 1 116.0495 -0.23
  117.0334 C8H5O+ 1 117.0335 -0.41
  117.0572 C8H7N+ 1 117.0573 -0.52
  118.0651 C8H8N+ 1 118.0651 -0.41
  119.0492 C8H7O+ 1 119.0491 0.18
  120.0444 C7H6NO+ 1 120.0444 -0.08
  133.0522 C8H7NO+ 1 133.0522 0.02
  134.06 C8H8NO+ 1 134.06 -0.3
  135.044 C8H7O2+ 1 135.0441 -0.46
  136.0757 C8H10NO+ 1 136.0757 0.43
  144.0444 C9H6NO+ 1 144.0444 0.01
  144.0554 C10H8O+ 1 144.057 -11.03
  145.0286 C9H5O2+ 1 145.0284 1.01
  146.0601 C9H8NO+ 1 146.06 0.36
  147.044 C9H7O2+ 1 147.0441 -0.21
  151.0391 C8H7O3+ 1 151.039 1.03
  162.0549 C9H8NO2+ 1 162.055 -0.2
  163.039 C9H7O3+ 1 163.039 0.32
  164.0706 C9H10NO2+ 1 164.0706 0.12
  165.0546 C9H9O3+ 1 165.0546 -0.11
  172.0756 C11H10NO+ 1 172.0757 -0.79
  180.0655 C9H10NO3+ 2 180.0655 0.07
  194.0816 C10H12NO3+ 2 194.0812 2.08
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  53.0386 20052 2
  55.0179 10500.8 1
  55.0543 9591.6 1
  63.023 10820.7 1
  65.0385 310874.7 43
  67.0542 12192.4 1
  68.9971 11052.5 1
  77.0384 16413.4 2
  79.0542 549467.7 77
  80.0495 46964.6 6
  89.0386 68709.2 9
  91.0542 7083706 999
  92.0494 88584.6 12
  93.0335 17555 2
  94.0651 74486.8 10
  95.0491 84022.2 11
  96.0444 10239.9 1
  105.0445 19277.7 2
  105.0698 23816.9 3
  106.0651 984962 138
  107.0491 356451.2 50
  110.0601 8980.9 1
  116.0494 224599.2 31
  117.0334 38172.5 5
  117.0572 75213.9 10
  118.0651 28299.2 3
  119.0492 104571.7 14
  120.0444 125206.8 17
  133.0522 126958.7 17
  134.06 1286038.5 181
  135.044 231995.3 32
  136.0757 11128.6 1
  144.0444 198181.2 27
  144.0554 12247.8 1
  145.0286 37661.7 5
  146.0601 8736.1 1
  147.044 34581.9 4
  151.0391 9538.7 1
  162.0549 1192817.5 168
  163.039 17076.3 2
  164.0706 11963.6 1
  165.0546 353593.1 49
  172.0756 8838 1
  180.0655 84138.7 11
  194.0816 19467.4 2
//