ACCESSION: MSBNK-UoB-XB000800
RECORD_TITLE: bisoprolol; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a)
COMMENT: INTERNAL_ID 8157

CH$NAME: bisoprolol
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₇H₂₉NO₄
CH$EXACT_MASS: 311.2097
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)OCCOC(C)C)O
CH$IUPAC: InChI=1S/C17H29NO4/c1-13(2)18-11-15(19)12-22-17-7-5-16(6-8-17)21-10-9-20-14(3)4/h5-8,13-15,18-19H,9-12H2,1-4H3
CH$LINK: CAS 66722-44-9
CH$LINK: PUBCHEM CID:2405
CH$LINK: INCHIKEY JEAOXXHSOYFPLR-UHFFFAOYSA-N

AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.027 min

MS$FOCUSED_ION: BASE_PEAK 312.2168
MS$FOCUSED_ION: PRECURSOR_M/Z 312.2169
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 3.4.0

PK$SPLASH: splash10-014i-4900000000-fa8d1d39957078642a06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.52
  74.06 C3H8NO+ 1 74.06 -0.56
  116.1071 C6H14NO+ 1 116.107 0.59
  154.1226 C9H16NO+ 1 154.1226 -0.55
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  56.0494 10141.5 222
  74.06 18214.8 400
  116.1071 45479.8 999
  154.1226 11061 242
//