ACCESSION: MSBNK-Eawag-EQ301304
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3013
CH$NAME: Bisoprolol
CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]-2-propanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H31NO4
CH$EXACT_MASS: 325.22531
CH$SMILES: O(c1ccc(cc1)COCCOC(C)C)CC(O)CNC(C)C
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$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 326.2328
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9600000000-bfefc02f00a4439a34ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0496 C3H6N+ 1 56.0495 1.33
58.0652 C3H8N+ 1 58.0651 1.11
60.0808 C3H10N+ 1 60.0808 1.07
63.023 C5H3+ 1 63.0229 0.37
65.0385 C5H5+ 1 65.0386 -0.72
69.0699 C5H9+ 1 69.0699 -0.1
70.0651 C4H8N+ 1 70.0651 -0.08
72.0808 C4H10N+ 1 72.0808 -0.22
73.0284 C3H5O2+ 1 73.0284 0.19
74.06 C3H8NO+ 1 74.06 -0.14
75.044 C3H7O2+ 1 75.0441 -0.21
79.0542 C6H7+ 1 79.0542 -0.46
84.0807 C5H10N+ 1 84.0808 -0.43
89.0386 C7H5+ 1 89.0386 0.26
91.0542 C7H7+ 1 91.0542 -0.18
93.07 C7H9+ 1 93.0699 0.79
95.0491 C6H7O+ 1 95.0491 -0.54
98.0964 C6H12N+ 1 98.0964 0.04
100.1121 C6H14N+ 1 100.1121 0.54
103.0542 C8H7+ 1 103.0542 -0.36
105.0699 C8H9+ 1 105.0699 0.32
107.0492 C7H7O+ 1 107.0491 0.27
115.0541 C9H7+ 1 115.0542 -0.93
116.107 C6H14NO+ 1 116.107 -0.26
117.0698 C9H9+ 1 117.0699 -0.91
119.0492 C8H7O+ 1 119.0491 0.16
119.0854 C9H11+ 1 119.0855 -0.64
121.0647 C8H9O+ 1 121.0648 -0.42
129.07 C10H9+ 1 129.0699 0.88
133.0648 C9H9O+ 1 133.0648 0.22
134.06 C8H8NO+ 1 134.06 -0.52
137.0598 C8H9O2+ 1 137.0597 0.39
144.081 C10H10N+ 1 144.0808 1.42
145.0648 C10H9O+ 1 145.0648 0.13
147.0805 C10H11O+ 1 147.0804 0.33
149.0961 C10H13O+ 1 149.0961 0.26
162.0914 C10H12NO+ 1 162.0913 0.12
163.0754 C10H11O2+ 1 163.0754 0.52
204.1386 C13H18NO+ 1 204.1383 1.42
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
56.0496 33129336.3 152
58.0652 13033629.7 60
60.0808 1432342.8 6
63.023 447920 2
65.0385 486000.7 2
69.0699 1346790.6 6
70.0651 249070.2 1
72.0808 75859851.6 349
73.0284 1723028.1 7
74.06 216861376 999
75.044 4768893.7 21
79.0542 5048764.8 23
84.0807 4163009.3 19
89.0386 12598375.5 58
91.0542 22882457.2 105
93.07 601851.9 2
95.0491 1214248.3 5
98.0964 40544242.8 186
100.1121 3818311.7 17
103.0542 1164136.2 5
105.0699 10401773.8 47
107.0492 49535329.2 228
115.0541 339002.8 1
116.107 115539331.7 532
117.0698 2508363.4 11
119.0492 18123254.7 83
119.0854 3607508 16
121.0647 11862352 54
129.07 1530477.1 7
133.0648 36921870.3 170
134.06 1419822.5 6
137.0598 8142797 37
144.081 573029.4 2
145.0648 14220031.2 65
147.0805 16143842.7 74
149.0961 680659.3 3
162.0914 8385253.4 38
163.0754 3417127.7 15
204.1386 495605.9 2
//
