ACCESSION: MSBNK-Athens_Univ-AU267703
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.765 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$FOCUSED_ION: BASE_PEAK 326.2333
MS$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$SPLASH: splash10-02vj-0902000000-ea0636316477ed58fff9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0533 C9H7+ 1 115.0542 -8.47
  116.1066 C6H14NO+ 2 116.107 -3.64
  117.0688 C9H9+ 1 117.0699 -9.61
  117.1098 C5[13]CH14NO+ 1 117.1109 -9.11
  119.0485 C8H7O+ 1 119.0491 -5.39
  119.0849 C9H11+ 1 119.0855 -5.13
  120.0517 C7[13]CH7O+ 1 120.053 -10.97
  121.0639 C8H9O+ 1 121.0648 -7.57
  122.0672 C7[13]CH9O+ 1 122.0687 -12.22
  129.0684 C10H9+ 1 129.0699 -11.63
  133.0638 C9H9O+ 1 133.0648 -7.2
  134.0666 C8[13]CH9O+ 1 134.0687 -15.73
  135.0797 C9H11O+ 1 135.0804 -5.68
  137.0585 C8H9O2+ 1 137.0597 -9.16
  144.0787 C7H12O3+ 2 144.0781 4.05
  145.0638 C10H9O+ 1 145.0648 -6.82
  146.0676 C9[13]CH9O+ 1 146.0687 -7.32
  147.0792 C10H11O+ 1 147.0804 -8.48
  148.0827 C9[13]CH11O+ 1 148.0843 -11.23
  149.0945 C10H13O+ 1 149.0961 -10.75
  161.0949 C11H13O+ 1 161.0961 -7.47
  162.0901 C10H12NO+ 2 162.0913 -7.82
  163.0739 C10H11O2+ 1 163.0754 -8.94
  163.0937 C9[13]CH12NO+ 1 163.0952 -9.29
  164.0769 C9[13]CH11O2+ 1 164.0793 -14.08
  175.1095 C12H15O+ 1 175.1117 -12.81
  179.1057 C11H15O2+ 1 179.1067 -5.17
  180.1004 C10H14NO2+ 1 180.1019 -8.1
  204.1371 C13H18NO+ 2 204.1383 -5.78
  205.1409 C12[13]CH18NO+ 1 205.1422 -6.08
  207.1011 C12H15O3+ 2 207.1016 -2.08
  222.147 C13H20NO2+ 1 222.1489 -8.42
  223.1537 C12[13]CH20NO2+ 1 223.1528 4.11
  308.2211 C18H30NO3+ 1 308.222 -2.98
  309.2222 C17[13]CH30NO3+ 1 309.2259 -12.18
  326.2325 C18H32NO4+ 1 326.2326 -0.14
  327.236 C17[13]CH32NO4+ 1 327.2365 -1.64
  328.2385 C16[13]C2H32NO4+ 1 328.2398 -4.01
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  115.0533 2000 13
  116.1066 144928 999
  117.0688 1988 13
  117.1098 12212 84
  119.0485 15120 104
  119.0849 3008 20
  120.0517 1380 9
  121.0639 12752 87
  122.0672 1332 9
  129.0684 2240 15
  133.0638 66664 459
  134.0666 7912 54
  135.0797 1004 6
  137.0585 6752 46
  144.0787 2796 19
  145.0638 38876 267
  146.0676 5176 35
  147.0792 74404 512
  148.0827 9892 68
  149.0945 4076 28
  161.0949 1696 11
  162.0901 61944 426
  163.0739 25484 175
  163.0937 6336 43
  164.0769 2368 16
  175.1095 1716 11
  179.1057 780 5
  180.1004 4456 30
  204.1371 35868 247
  205.1409 5108 35
  207.1011 800 5
  222.147 6124 42
  223.1537 1156 7
  308.2211 3424 23
  309.2222 880 6
  326.2325 114044 786
  327.236 22772 156
  328.2385 3108 21
//