ACCESSION: MSBNK-CASMI_2016-SM818801
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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 3734
CH$LINK: COMPTOX DTXSID2023191

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 7.324 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 329.186
MS$FOCUSED_ION: PRECURSOR_M/Z 329.186
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$SPLASH: splash10-03dl-4928000000-117458013dbd49aaf54b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.27
  79.0543 C6H7+ 1 79.0542 1.01
  91.0543 C7H7+ 1 91.0542 0.75
  94.0652 C6H8N+ 1 94.0651 1.12
  105.0701 C8H9+ 1 105.0699 1.86
  106.0652 C7H8N+ 1 106.0651 0.58
  107.0493 C7H7O+ 1 107.0491 1.77
  116.0494 C8H6N+ 1 116.0495 -0.23
  117.0334 C8H5O+ 1 117.0335 -0.89
  118.0652 C8H8N+ 1 118.0651 0.63
  119.0492 C8H7O+ 1 119.0491 0.67
  120.0445 C7H6NO+ 1 120.0444 1.27
  133.0523 C8H7NO+ 1 133.0522 0.76
  133.1013 C10H13+ 1 133.1012 1.25
  134.0601 C8H8NO+ 1 134.06 0.75
  135.0442 C8H7O2+ 1 135.0441 0.76
  136.0758 C8H10NO+ 1 136.0757 0.46
  144.0445 C9H6NO+ 1 144.0444 1.03
  145.0284 C9H5O2+ 1 145.0284 0.17
  147.044 C9H7O2+ 1 147.0441 -0.15
  148.0758 C9H10NO+ 1 148.0757 0.79
  148.112 C10H14N+ 1 148.1121 -0.61
  161.0599 C10H9O2+ 1 161.0597 0.98
  162.055 C9H8NO2+ 1 162.055 0.54
  164.0707 C9H10NO2+ 1 164.0706 0.39
  165.0548 C9H9O3+ 1 165.0546 1
  172.076 C11H10NO+ 1 172.0757 1.91
  179.0816 C9H11N2O2+ 1 179.0815 0.59
  180.0656 C9H10NO3+ 1 180.0655 0.3
  190.0864 C11H12NO2+ 1 190.0863 0.74
  194.0813 C10H12NO3+ 1 194.0812 0.53
  207.113 C11H15N2O2+ 1 207.1128 0.81
  208.0976 C11H14NO3+ 1 208.0968 3.87
  222.113 C12H16NO3+ 1 222.1125 2.3
  252.1021 C16H14NO2+ 1 252.1019 0.88
  294.1491 C19H20NO2+ 1 294.1489 0.94
  311.1757 C19H23N2O2+ 1 311.1754 0.9
  312.1597 C19H22NO3+ 1 312.1594 0.88
  329.1862 C19H25N2O3+ 1 329.186 0.85
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.0387 118062.9 7
  79.0543 68293.4 4
  91.0543 12791263 842
  94.0652 57337.1 3
  105.0701 53931.4 3
  106.0652 478534.9 31
  107.0493 190485.1 12
  116.0494 171288.9 11
  117.0334 20834.2 1
  118.0652 49080.4 3
  119.0492 97840.8 6
  120.0445 155222 10
  133.0523 72680.1 4
  133.1013 144746.9 9
  134.0601 1102957.1 72
  135.0442 189747.1 12
  136.0758 85049.2 5
  144.0445 209000.1 13
  145.0284 58159.1 3
  147.044 315533.9 20
  148.0758 16694.2 1
  148.112 26621.5 1
  161.0599 66472.4 4
  162.055 15175302 999
  164.0707 1384067 91
  165.0548 1242196.2 81
  172.076 22701.5 1
  179.0816 1482274.1 97
  180.0656 359056.4 23
  190.0864 1656431.8 109
  194.0813 198175.2 13
  207.113 2221086.2 146
  208.0976 102660.8 6
  222.113 16003.8 1
  252.1021 26614.1 1
  294.1491 3907429.8 257
  311.1757 14446053 950
  312.1597 494232.5 32
  329.1862 9270597 610
//