ACCESSION: MSBNK-Eawag-EQ301301
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3013

CH$NAME: Bisoprolol
CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.22531
CH$SMILES: O(c1ccc(cc1)COCCOC(C)C)CC(O)CNC(C)C
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$LINK: CHEMSPIDER 2312
CH$LINK: COMPTOX DTXSID6022682

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-004i-0109000000-564ffde4ea3f59c4126f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0806 C4H10N+ 1 72.0808 -2.99
  74.0598 C3H8NO+ 1 74.06 -2.84
  98.0964 C6H12N+ 1 98.0964 -0.77
  116.1069 C6H14NO+ 1 116.107 -0.43
  204.1382 C13H18NO+ 1 204.1383 -0.59
  222.1489 C13H20NO2+ 1 222.1489 -0.02
  308.221 C18H30NO3+ 1 308.222 -3.21
  326.2326 C18H32NO4+ 1 326.2326 -0.02
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  72.0806 3696682.7 2
  74.0598 5955486.2 4
  98.0964 1595309.9 1
  116.1069 188579610.6 144
  204.1382 2513637.7 1
  222.1489 23865512.9 18
  308.221 1303578.6 1
  326.2326 1299801234.9 999
//