MassBank Record: SM859501



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

ACCESSION: SM859501
RECORD_TITLE: Bisoprolol; 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 8595

CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H31NO4 CH$EXACT_MASS: 325.22531 CH$SMILES: CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: CAS 66722-44-9 CH$LINK: CHEBI 3127 CH$LINK: KEGG C06852 CH$LINK: PUBCHEM CID:2405 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2312
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.320 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1642 MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326 MS$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: splash10-00or-5709000000-360e67ed724045a9c01b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 3.32 58.0653 C3H8N+ 1 58.0651 2.83 60.0809 C3H10N+ 1 60.0808 2.14 69.07 C5H9+ 1 69.0699 1.39 72.0808 C4H10N+ 1 72.0808 0.76 74.0601 C3H8NO+ 1 74.06 0.62 75.0441 C3H7O2+ 1 75.0441 0.48 79.0542 C6H7+ 1 79.0542 0.05 84.0808 C5H10N+ 1 84.0808 0.12 89.0386 C7H5+ 1 89.0386 0.21 91.0542 C7H7+ 1 91.0542 -0.17 98.0964 C6H12N+ 1 98.0964 0.05 100.1122 C6H14N+ 1 100.1121 0.81 105.0699 C8H9+ 1 105.0699 -0.24 107.0491 C7H7O+ 1 107.0491 -0.01 116.107 C6H14NO+ 1 116.107 0 117.0699 C9H9+ 1 117.0699 0.34 119.0491 C8H7O+ 1 119.0491 0.03 119.0856 C9H11+ 1 119.0855 0.41 121.0648 C8H9O+ 1 121.0648 -0.33 129.0699 C10H9+ 1 129.0699 -0.07 133.0648 C9H9O+ 1 133.0648 -0.18 134.06 C8H8NO+ 1 134.06 -0.16 137.0597 C8H9O2+ 1 137.0597 0.15 145.0648 C10H9O+ 1 145.0648 -0.1 147.0804 C10H11O+ 1 147.0804 -0.11 162.0913 C10H12NO+ 1 162.0913 -0.08 163.0753 C10H11O2+ 1 163.0754 -0.58 180.1016 C10H14NO2+ 1 180.1019 -1.7 204.1384 C13H18NO+ 1 204.1383 0.55 222.1488 C13H20NO2+ 1 222.1489 -0.22 326.2327 C18H32NO4+ 1 326.2326 0.32 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.0497 14148801 85 58.0653 2198534 13 60.0809 354666.2 2 69.07 182228 1 72.0808 16353899 98 74.0601 45846116 275 75.0441 1048314.6 6 79.0542 495274.2 2 84.0808 515991.3 3 89.0386 1165938.1 7 91.0542 3755978.2 22 98.0964 11947350 71 100.1122 379223.9 2 105.0699 1519084 9 107.0491 6407095.5 38 116.107 99026744 596 117.0699 308674.5 1 119.0491 2510813.2 15 119.0856 395730.1 2 121.0648 1714964.9 10 129.0699 182983.3 1 133.0648 5220720.5 31 134.06 347202.6 2 137.0597 1070872.1 6 145.0648 2984298.2 17 147.0804 4519931.5 27 162.0913 2764611 16 163.0753 1128105.1 6 180.1016 174213.9 1 204.1384 2501171.8 15 222.1488 4397176 26 326.2327 165959168 999 //