ACCESSION: MSBNK-LCSB-LU022006
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 90; 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 7094
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7091
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18802117.75
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$SPLASH: splash10-0006-9300000000-14524dd0a12c9d12a4aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.76
  53.0386 C4H5+ 1 53.0386 1.25
  55.0178 C3H3O+ 1 55.0178 -0.36
  63.0229 C5H3+ 1 63.0229 -0.95
  65.0386 C5H5+ 1 65.0386 -0.3
  67.0542 C5H7+ 1 67.0542 -0.65
  68.9972 C3HO2+ 1 68.9971 0.73
  77.0385 C6H5+ 1 77.0386 -1.18
  79.0542 C6H7+ 1 79.0542 -0.18
  80.0495 C5H6N+ 1 80.0495 -0.16
  81.0334 C5H5O+ 1 81.0335 -0.62
  89.0386 C7H5+ 1 89.0386 0.29
  91.0542 C7H7+ 1 91.0542 0.08
  92.0494 C6H6N+ 1 92.0495 -0.53
  93.0336 C6H5O+ 1 93.0335 0.95
  94.0652 C6H8N+ 1 94.0651 0.58
  95.0491 C6H7O+ 1 95.0491 -0.06
  96.0444 C5H6NO+ 1 96.0444 -0.24
  103.0544 C8H7+ 1 103.0542 1.66
  104.0493 C7H6N+ 1 104.0495 -1.59
  105.0335 C7H5O+ 1 105.0335 0.41
  105.0448 C6H5N2+ 1 105.0447 0.38
  105.0699 C8H9+ 1 105.0699 0.55
  106.0652 C7H8N+ 1 106.0651 0.25
  107.0491 C7H7O+ 1 107.0491 -0.09
  110.0602 C6H8NO+ 1 110.06 1.3
  116.0495 C8H6N+ 1 116.0495 0.16
  117.0334 C8H5O+ 1 117.0335 -0.47
  117.0573 C8H7N+ 1 117.0573 -0.32
  118.0651 C8H8N+ 1 118.0651 0.17
  119.0492 C8H7O+ 1 119.0491 0.31
  120.0444 C7H6NO+ 1 120.0444 -0.27
  132.0445 C8H6NO+ 1 132.0444 0.46
  133.0523 C8H7NO+ 1 133.0522 0.37
  134.06 C8H8NO+ 1 134.06 -0.07
  135.044 C8H7O2+ 1 135.0441 -0.23
  144.0444 C9H6NO+ 1 144.0444 0.22
  144.0557 C10H8O+ 1 144.057 -8.59
  145.0286 C9H5O2+ 1 145.0284 1.01
  147.044 C9H7O2+ 1 147.0441 -0.32
  148.0757 C9H10NO+ 1 148.0757 -0.02
  151.0389 C8H7O3+ 1 151.039 -0.38
  162.0549 C9H8NO2+ 1 162.055 -0.11
  163.0392 C9H7O3+ 1 163.039 1.26
  165.0547 C9H9O3+ 1 165.0546 0.44
  180.0657 C9H10NO3+ 2 180.0655 0.75
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0022 15233.9 1
  53.0386 58896.9 6
  55.0178 26542.6 3
  63.0229 35544.8 4
  65.0386 844100.2 98
  67.0542 15719.6 1
  68.9972 14007.7 1
  77.0385 29161.1 3
  79.0542 1252411.6 145
  80.0495 93564.6 10
  81.0334 18041.5 2
  89.0386 225202.4 26
  91.0542 8585131 999
  92.0494 113497.1 13
  93.0336 22889.4 2
  94.0652 51912.9 6
  95.0491 211927 24
  96.0444 35682.7 4
  103.0544 8758.5 1
  104.0493 16113.5 1
  105.0335 21176.9 2
  105.0448 88663.2 10
  105.0699 21085.8 2
  106.0652 1147447 133
  107.0491 462172 53
  110.0602 10511.4 1
  116.0495 352123.8 40
  117.0334 37327.4 4
  117.0573 121084.4 14
  118.0651 16916.4 1
  119.0492 88057.8 10
  120.0444 87441.4 10
  132.0445 9131.2 1
  133.0523 191318.4 22
  134.06 972100 113
  135.044 191865.2 22
  144.0444 126952.5 14
  144.0557 17076.7 1
  145.0286 13636.8 1
  147.044 15371.3 1
  148.0757 8902.8 1
  151.0389 15996.7 1
  162.0549 324291 37
  163.0392 8860.3 1
  165.0547 150892.6 17
  180.0657 15289.8 1
//