ACCESSION: MSBNK-LCSB-LU022004
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 60; 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 7132
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7130
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17898981.5
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$SPLASH: splash10-01ox-8900000000-898469683abffec1087d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.76
  55.0542 C4H7+ 1 55.0542 -0.72
  65.0385 C5H5+ 1 65.0386 -1.59
  77.0386 C6H5+ 1 77.0386 0.9
  79.0541 C6H7+ 1 79.0542 -1.24
  80.0494 C5H6N+ 1 80.0495 -0.54
  89.0382 C7H5+ 1 89.0386 -3.82
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0493 C6H6N+ 1 92.0495 -1.45
  93.0335 C6H5O+ 1 93.0335 -0.03
  94.0651 C6H8N+ 1 94.0651 -0.72
  95.0491 C6H7O+ 1 95.0491 -0.78
  105.0699 C8H9+ 1 105.0699 -0.25
  106.0651 C7H8N+ 1 106.0651 -0.61
  107.0491 C7H7O+ 1 107.0491 -0.8
  116.0494 C8H6N+ 1 116.0495 -1.02
  117.0335 C8H5O+ 1 117.0335 0.18
  117.0572 C8H7N+ 1 117.0573 -1.24
  118.065 C8H8N+ 1 118.0651 -0.87
  119.0491 C8H7O+ 1 119.0491 -0.71
  120.0443 C7H6NO+ 1 120.0444 -0.97
  121.0523 C7H7NO+ 1 121.0522 0.4
  121.0647 C8H9O+ 1 121.0648 -0.76
  133.0521 C8H7NO+ 1 133.0522 -0.55
  134.0599 C8H8NO+ 1 134.06 -0.87
  135.0439 C8H7O2+ 1 135.0441 -1.13
  136.0756 C8H10NO+ 1 136.0757 -0.58
  144.0443 C9H6NO+ 1 144.0444 -0.63
  145.0284 C9H5O2+ 1 145.0284 -0.36
  146.06 C9H8NO+ 1 146.06 -0.38
  147.0438 C9H7O2+ 1 147.0441 -1.66
  160.0394 C9H6NO2+ 1 160.0393 0.62
  161.0598 C10H9O2+ 1 161.0597 0.71
  162.0548 C9H8NO2+ 1 162.055 -0.86
  163.0385 C9H7O3+ 1 163.039 -2.96
  164.0705 C9H10NO2+ 1 164.0706 -0.63
  165.0545 C9H9O3+ 1 165.0546 -0.85
  172.0755 C11H10NO+ 1 172.0757 -0.88
  179.0703 C10H11O3+ 1 179.0703 -0.05
  180.0653 C9H10NO3+ 1 180.0655 -1.03
  190.0862 C11H12NO2+ 1 190.0863 -0.51
  194.0811 C10H12NO3+ 2 194.0812 -0.52
  208.0965 C11H14NO3+ 2 208.0968 -1.39
  294.1477 C19H20NO2+ 1 294.1489 -4.07
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  53.0385 8192.7 1
  55.0542 11060.8 1
  65.0385 129833.4 17
  77.0386 10097.1 1
  79.0541 153559.4 20
  80.0494 29340.9 3
  89.0382 22306.7 3
  91.0542 7375618.5 999
  92.0493 43690.6 5
  93.0335 9846.3 1
  94.0651 73063.9 9
  95.0491 53472 7
  105.0699 33504.8 4
  106.0651 523487 70
  107.0491 215682.9 29
  116.0494 93844.2 12
  117.0335 20254.7 2
  117.0572 29390.9 3
  118.065 33366.6 4
  119.0491 92835.5 12
  120.0443 142700 19
  121.0523 8144.6 1
  121.0647 11229.6 1
  133.0521 71462.6 9
  134.0599 1123244.9 152
  135.0439 184035.6 24
  136.0756 28358.2 3
  144.0443 196174.9 26
  145.0284 40601.4 5
  146.06 11687.5 1
  147.0438 61971.4 8
  160.0394 9346 1
  161.0598 17731.4 2
  162.0548 3962569.8 536
  163.0385 18612.5 2
  164.0705 117112.8 15
  165.0545 727485.1 98
  172.0755 11477.8 1
  179.0703 10287.2 1
  180.0653 313882.1 42
  190.0862 69758.4 9
  194.0811 76011 10
  208.0965 10088.5 1
  294.1477 8237.3 1
//