MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00193
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00193
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Bisoprolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H31NO4
CH$EXACT_MASS: 325.22531
CH$SMILES: CC(C)NCC(COc1ccc(cc1)COCCOC(C)C)O
CH$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$LINK: INCHIKEY
VHYCDWMUTMEGQY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2312
CH$LINK: COMPTOX
DTXSID6022682
CH$LINK: PUBCHEM
CID:2405
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 326.23259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-05fr-9200000000-1cce569461a677bb6467
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
41.0381 3344 37
43.0538 11767 130
44.0492 2720 30
45.0333 28887 320
56.0495 90293 999
57.0337 1169 13
58.0653 7982 88
72.0808 30978 343
73.0282 623 7
74.0602 89760 993
75.0443 1964 22
77.0386 1661 18
79.0542 4426 49
84.0806 2158 24
89.0387 13491 149
91.0542 12738 141
98.0963 10360 115
100.1119 2164 24
105.0698 7904 87
107.0492 25973 287
115.0541 818 9
116.1069 21434 237
117.0693 1431 16
119.0490 8855 98
119.0847 1164 13
121.0645 4837 54
133.0647 11575 128
145.0647 3919 43
147.0804 2793 31
162.0913 708 8
//