ACCESSION: MSBNK-Athens_Univ-AU267704
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.766 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$FOCUSED_ION: BASE_PEAK 326.2336
MS$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$SPLASH: splash10-001j-0900000000-cfc67ab938c5e236cf0e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0485 C7H7O+ 1 107.0491 -5.77
  115.0535 C9H7+ 1 115.0542 -6.17
  116.1065 C6H14NO+ 2 116.107 -4.04
  117.0697 C9H9+ 1 117.0699 -1.32
  117.1096 C3H17O4+ 1 117.1121 -21.36
  119.0485 C8H7O+ 1 119.0491 -5.38
  119.0859 C9H11+ 1 119.0855 3.2
  120.0517 C7[13]CH7O+ 1 120.053 -11.36
  121.0642 C8H9O+ 1 121.0648 -5.21
  122.0671 C7[13]CH9O+ 1 122.0687 -12.93
  123.0442 C7H7O2+ 1 123.0441 1.45
  128.0613 C10H8+ 1 128.0621 -6.12
  129.069 C10H9+ 1 129.0699 -6.63
  131.0493 C9H7O+ 1 131.0491 0.9
  131.0853 C10H11+ 1 131.0855 -1.95
  132.0542 C9H8O+ 1 132.057 -20.9
  133.0639 C9H9O+ 1 133.0648 -6.5
  134.066 C8[13]CH9O+ 1 134.0687 -20.07
  135.0437 C8H7O2+ 1 135.0441 -2.5
  135.0703 C8H9NO+ 1 135.0679 18.31
  135.0796 C9H11O+ 1 135.0804 -6.15
  137.059 C8H9O2+ 1 137.0597 -4.99
  138.0623 C7[13]CH9O2+ 1 138.0636 -9.75
  143.075 C10H9N+ 1 143.073 14.5
  144.0561 C10H8O+ 1 144.057 -5.71
  144.0806 C10H10N+ 2 144.0808 -1.48
  145.0638 C10H9O+ 1 145.0648 -7.07
  146.0682 C9[13]CH9O+ 1 146.0687 -3.29
  147.0795 C10H11O+ 1 147.0804 -6.71
  148.0824 C9[13]CH11O+ 1 148.0843 -12.97
  149.0593 C9H9O2+ 1 149.0597 -2.55
  149.0951 C10H13O+ 1 149.0961 -6.98
  151.0743 C9H11O2+ 1 151.0754 -7.18
  155.0597 C7H9NO3+ 1 155.0577 13.22
  161.095 C11H13O+ 1 161.0961 -6.98
  162.0904 C10H12NO+ 2 162.0913 -5.9
  163.0742 C10H11O2+ 1 163.0754 -7.02
  163.0931 C9[13]CH12NO+ 1 163.0952 -12.91
  164.0782 C9[13]CH11O2+ 1 164.0793 -6.59
  175.1112 C12H15O+ 1 175.1117 -3.17
  179.1043 C11H15O2+ 1 179.1067 -13.42
  204.1376 C10H20O4+ 2 204.1356 9.68
  205.1407 C9[13]CH20O4+ 1 205.1395 5.87
  326.2326 C18H32NO4+ 1 326.2326 0.14
  327.2342 C17[13]CH32NO4+ 1 327.2365 -7.04
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  107.0485 584 9
  115.0535 3484 59
  116.1065 16480 279
  117.0697 2216 37
  117.1096 1980 33
  119.0485 15172 257
  119.0859 1856 31
  120.0517 1772 30
  121.0642 13428 227
  122.0671 1444 24
  123.0442 400 6
  128.0613 1212 20
  129.069 2208 37
  131.0493 612 10
  131.0853 528 8
  132.0542 612 10
  133.0639 58952 999
  134.066 6808 115
  135.0437 672 11
  135.0703 712 12
  135.0796 1060 17
  137.059 6300 106
  138.0623 488 8
  143.075 448 7
  144.0561 992 16
  144.0806 1876 31
  145.0638 27904 472
  146.0682 3452 58
  147.0795 26128 442
  148.0824 3480 58
  149.0593 524 8
  149.0951 1788 30
  151.0743 520 8
  155.0597 596 10
  161.095 1600 27
  162.0904 13948 236
  163.0742 7960 134
  163.0931 2124 35
  164.0782 992 16
  175.1112 516 8
  179.1043 724 12
  204.1376 1720 29
  205.1407 336 5
  326.2326 1020 17
  327.2342 332 5
//