ACCESSION: MSBNK-LCSB-LU022003
RECORD_TITLE: Labetalol; LC-ESI-QFT; MS2; CE: 45; 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 7142
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7140
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 14227768.5
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$SPLASH: splash10-03dl-5900000000-2239c42804fe250522c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.95
  79.0542 C6H7+ 1 79.0542 -0.95
  89.0384 C7H5+ 1 89.0386 -2.53
  91.0542 C7H7+ 1 91.0542 -0.42
  92.0494 C6H6N+ 1 92.0495 -1.36
  94.0652 C6H8N+ 1 94.0651 1.14
  95.0491 C6H7O+ 1 95.0491 -0.62
  105.0699 C8H9+ 1 105.0699 0.26
  106.0651 C7H8N+ 1 106.0651 -0.25
  107.0491 C7H7O+ 1 107.0491 -0.59
  116.0495 C8H6N+ 1 116.0495 0.16
  118.065 C8H8N+ 1 118.0651 -1
  119.0491 C8H7O+ 1 119.0491 -0.65
  120.0443 C7H6NO+ 1 120.0444 -0.71
  121.0647 C8H9O+ 1 121.0648 -0.38
  133.0521 C8H7NO+ 1 133.0522 -0.9
  133.1011 C10H13+ 1 133.1012 -0.87
  134.06 C8H8NO+ 1 134.06 -0.53
  135.0439 C8H7O2+ 1 135.0441 -1.13
  136.0757 C8H10NO+ 1 136.0757 0.31
  144.0445 C9H6NO+ 1 144.0444 0.75
  145.0281 C9H5O2+ 1 145.0284 -1.83
  146.0601 C9H8NO+ 1 146.06 0.25
  147.0439 C9H7O2+ 1 147.0441 -1.25
  148.0755 C9H10NO+ 1 148.0757 -1.05
  148.1122 C10H14N+ 1 148.1121 0.95
  159.0807 C11H11O+ 1 159.0804 1.39
  161.0598 C10H9O2+ 1 161.0597 0.52
  162.0549 C9H8NO2+ 1 162.055 -0.58
  163.0388 C9H7O3+ 1 163.039 -1.27
  164.0705 C9H10NO2+ 1 164.0706 -0.91
  165.0545 C9H9O3+ 1 165.0546 -0.57
  179.0814 C9H11N2O2+ 1 179.0815 -0.57
  180.0654 C9H10NO3+ 1 180.0655 -0.52
  190.0862 C11H12NO2+ 1 190.0863 -0.51
  194.0812 C10H12NO3+ 2 194.0812 0.11
  207.1127 C11H15N2O2+ 1 207.1128 -0.49
  208.0968 C11H14NO3+ 2 208.0968 -0.14
  222.1122 C12H16NO3+ 2 222.1125 -1.11
  252.1018 C16H14NO2+ 1 252.1019 -0.27
  294.1487 C19H20NO2+ 1 294.1489 -0.44
  311.1755 C19H23N2O2+ 1 311.1754 0.18
  312.1592 C19H22NO3+ 1 312.1594 -0.72
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.0385 36038.7 6
  79.0542 10444.1 1
  89.0384 7834.7 1
  91.0542 5150070 865
  92.0494 7629.7 1
  94.0652 18839.6 3
  95.0491 7058.9 1
  105.0699 19519.6 3
  106.0651 85604.5 14
  107.0491 35776.8 6
  116.0495 10812.3 1
  118.065 10617.4 1
  119.0491 29870.1 5
  120.0443 36103.9 6
  121.0647 9216.2 1
  133.0521 9319.5 1
  133.1011 40667.4 6
  134.06 267540.7 44
  135.0439 47478 7
  136.0757 40831.3 6
  144.0445 46677.8 7
  145.0281 17312.3 2
  146.0601 6225.5 1
  147.0439 49507.8 8
  148.0755 8148.7 1
  148.1122 17895.5 3
  159.0807 19120.9 3
  161.0598 34883.5 5
  162.0549 5943682 999
  163.0388 12228.2 2
  164.0705 558110.1 93
  165.0545 586812.7 98
  179.0814 200249.2 33
  180.0654 519259.1 87
  190.0862 565840 95
  194.0812 129300.2 21
  207.1127 133440 22
  208.0968 97034.9 16
  222.1122 9647.6 1
  252.1018 14689.8 2
  294.1487 444339.8 74
  311.1755 29561 4
  312.1592 127289.5 21
//