ACCESSION: MSBNK-Athens_Univ-AU267705
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.764 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$FOCUSED_ION: BASE_PEAK 326.233
MS$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: splash10-00ls-0900000000-db81c198a003107bd5d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
107.0493 C7H7O+ 1 107.0491 1.16
115.0534 C9H7+ 1 115.0542 -7.36
116.0601 C9H8+ 1 116.0621 -17.15
116.1064 C6H14NO+ 2 116.107 -4.95
117.0691 C9H9+ 1 117.0699 -6.22
119.0479 C8H7O+ 1 119.0491 -10.49
119.0849 C9H11+ 1 119.0855 -5.36
120.0515 C7[13]CH7O+ 1 120.053 -12.45
121.0638 C8H9O+ 1 121.0648 -8.01
122.0671 C7[13]CH9O+ 1 122.0687 -13.28
123.0438 C7H7O2+ 1 123.0441 -2.37
127.0528 C10H7+ 1 127.0542 -11.15
128.0613 C10H8+ 1 128.0621 -5.51
129.0681 C10H9+ 1 129.0699 -14.06
131.0483 C9H7O+ 1 131.0491 -6.78
132.0556 C9H8O+ 1 132.057 -10.32
133.0636 C9H9O+ 1 133.0648 -8.83
135.0439 C8H7O2+ 1 135.0441 -1.46
135.0648 C5H11O4+ 2 135.0652 -2.58
135.0783 C9H11O+ 1 135.0804 -15.87
137.058 C8H9O2+ 1 137.0597 -12.25
143.0711 C7H11O3+ 2 143.0703 5.89
144.0551 C10H8O+ 1 144.057 -12.65
144.0789 C7H12O3+ 2 144.0781 5.43
145.0636 C10H9O+ 1 145.0648 -7.97
146.0697 C9[13]CH9O+ 1 146.0687 6.94
147.079 C10H11O+ 1 147.0804 -9.66
148.0836 C9[13]CH11O+ 1 148.0843 -4.91
149.0956 C10H13O+ 1 149.0961 -3.45
150.0669 C9H10O2+ 1 150.0675 -4.13
155.059 C7H9NO3+ 1 155.0577 8.48
161.0958 C11H13O+ 1 161.0961 -2.01
162.0903 C10H12NO+ 2 162.0913 -6.53
163.0744 C10H11O2+ 1 163.0754 -5.81
163.0938 C7H15O4+ 1 163.0965 -16.22
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
107.0493 344 13
115.0534 4004 159
116.0601 896 35
116.1064 3280 130
117.0691 1908 75
119.0479 6876 273
119.0849 896 35
120.0515 620 24
121.0638 9188 365
122.0671 992 39
123.0438 424 16
127.0528 400 15
128.0613 1420 56
129.0681 1040 41
131.0483 868 34
132.0556 980 38
133.0636 25124 999
135.0439 428 17
135.0648 400 15
135.0783 556 22
137.058 2312 91
143.0711 604 24
144.0551 1860 73
144.0789 924 36
145.0636 11380 452
146.0697 1236 49
147.079 6068 241
148.0836 708 28
149.0956 788 31
150.0669 308 12
155.059 772 30
161.0958 488 19
162.0903 2152 85
163.0744 1956 77
163.0938 464 18
//
