ACCESSION: MSBNK-Athens_Univ-AU267702
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2677

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$EXACT_MASS: 325.2253085
CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.740 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 326.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-004i-0109000000-86e5d52095fe717a9c08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1067 C6H14NO+ 2 116.107 -2.91
  117.1097 C5[13]CH14NO+ 1 117.1109 -10.3
  145.0639 C10H9O+ 1 145.0648 -5.87
  147.0792 C10H11O+ 1 147.0804 -8.55
  162.09 C7H14O4+ 2 162.0887 8.02
  163.0742 C10H11O2+ 1 163.0754 -7.31
  180.1008 C10H14NO2+ 1 180.1019 -6.01
  204.1375 C13H18NO+ 2 204.1383 -4.07
  222.1481 C13H20NO2+ 1 222.1489 -3.48
  308.2213 C18H30NO3+ 1 308.222 -2.28
  326.2331 C18H32NO4+ 1 326.2326 1.57
  327.236 C17[13]CH32NO4+ 1 327.2365 -1.48
  328.2381 C16[13]C2H32NO4+ 1 328.2398 -5.19
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.1067 496772 208
  117.1097 37952 15
  145.0639 18224 7
  147.0792 34440 14
  162.09 27480 11
  163.0742 13024 5
  180.1008 15196 6
  204.1375 61364 25
  222.1481 65248 27
  308.2213 17404 7
  326.2331 2378088 999
  327.236 493652 207
  328.2381 46656 19
//