MassBank Record: SM818801



 Labetalol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 3734
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //