ACCESSION: MSBNK-Eawag-EQ301305
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-05fr-9500000000-4b91d206ced038eff35c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.3
56.0495 C3H6N+ 1 56.0495 1.15
58.0652 C3H8N+ 1 58.0651 0.94
63.023 C5H3+ 1 63.0229 0.37
65.0386 C5H5+ 1 65.0386 0.05
69.0699 C5H9+ 1 69.0699 0.05
72.0807 C4H10N+ 1 72.0808 -0.36
73.0284 C3H5O2+ 1 73.0284 0.06
74.06 C3H8NO+ 1 74.06 -0.27
75.044 C3H7O2+ 1 75.0441 -0.21
79.0542 C6H7+ 1 79.0542 0.04
81.0338 C5H5O+ 1 81.0335 3.32
81.07 C6H9+ 1 81.0699 1.03
84.0808 C5H10N+ 1 84.0808 0.17
89.0386 C7H5+ 1 89.0386 -0.07
91.0542 C7H7+ 1 91.0542 -0.18
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 -0.33
98.0964 C6H12N+ 1 98.0964 0.14
100.1121 C6H14N+ 1 100.1121 0.54
103.0543 C8H7+ 1 103.0542 0.61
105.0447 C6H5N2+ 1 105.0447 0.24
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.18
115.0542 C9H7+ 1 115.0542 -0.58
116.1069 C6H14NO+ 1 116.107 -0.35
117.0698 C9H9+ 1 117.0699 -0.74
119.0491 C8H7O+ 1 119.0491 -0.18
119.0855 C9H11+ 1 119.0855 0.2
121.0647 C8H9O+ 1 121.0648 -0.51
129.0701 C10H9+ 1 129.0699 2.04
133.0648 C9H9O+ 1 133.0648 0.07
134.0601 C8H8NO+ 1 134.06 0.45
137.0598 C8H9O2+ 1 137.0597 0.91
144.0806 C10H10N+ 1 144.0808 -1.36
145.0649 C10H9O+ 1 145.0648 0.61
147.0805 C10H11O+ 1 147.0804 0.33
149.0962 C10H13O+ 1 149.0961 0.86
162.0913 C10H12NO+ 1 162.0913 0
163.075 C10H11O2+ 1 163.0754 -1.94
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0023 413592.5 3
56.0495 43938822.5 327
58.0652 9496000.1 70
63.023 1676959.6 12
65.0386 617648 4
69.0699 510060.9 3
72.0807 35783850 266
73.0284 1431085.9 10
74.06 134202380.3 999
75.044 2358192.7 17
79.0542 9744227.4 72
81.0338 334929.2 2
81.07 404329.7 3
84.0808 4235022.6 31
89.0386 30984381.3 230
91.0542 32897199.7 244
93.0699 1203556.1 8
95.0491 4033639.9 30
98.0964 12474457.9 92
100.1121 3968419.8 29
103.0543 2008911 14
105.0447 1417599.8 10
105.0699 16687392 124
107.0492 59585814 443
115.0542 2678772.5 19
116.1069 32666541.3 243
117.0698 3455250.8 25
119.0491 12607955.7 93
119.0855 1964869 14
121.0647 10431602.5 77
129.0701 346978.5 2
133.0648 22860287.4 170
134.0601 562208 4
137.0598 5031340.3 37
144.0806 342713.4 2
145.0649 8779062.7 65
147.0805 5473129.7 40
149.0962 347947.2 2
162.0913 1201738.9 8
163.075 638518.3 4
//
