ACCESSION: MSBNK-CASMI_2016-SM859501
RECORD_TITLE: Bisoprolol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8595
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$EXACT_MASS: 325.22531
CH$SMILES: CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1642
MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00or-5709000000-360e67ed724045a9c01b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0497 C3H6N+ 1 56.0495 3.32
58.0653 C3H8N+ 1 58.0651 2.83
60.0809 C3H10N+ 1 60.0808 2.14
69.07 C5H9+ 1 69.0699 1.39
72.0808 C4H10N+ 1 72.0808 0.76
74.0601 C3H8NO+ 1 74.06 0.62
75.0441 C3H7O2+ 1 75.0441 0.48
79.0542 C6H7+ 1 79.0542 0.05
84.0808 C5H10N+ 1 84.0808 0.12
89.0386 C7H5+ 1 89.0386 0.21
91.0542 C7H7+ 1 91.0542 -0.17
98.0964 C6H12N+ 1 98.0964 0.05
100.1122 C6H14N+ 1 100.1121 0.81
105.0699 C8H9+ 1 105.0699 -0.24
107.0491 C7H7O+ 1 107.0491 -0.01
116.107 C6H14NO+ 1 116.107 0
117.0699 C9H9+ 1 117.0699 0.34
119.0491 C8H7O+ 1 119.0491 0.03
119.0856 C9H11+ 1 119.0855 0.41
121.0648 C8H9O+ 1 121.0648 -0.33
129.0699 C10H9+ 1 129.0699 -0.07
133.0648 C9H9O+ 1 133.0648 -0.18
134.06 C8H8NO+ 1 134.06 -0.16
137.0597 C8H9O2+ 1 137.0597 0.15
145.0648 C10H9O+ 1 145.0648 -0.1
147.0804 C10H11O+ 1 147.0804 -0.11
162.0913 C10H12NO+ 1 162.0913 -0.08
163.0753 C10H11O2+ 1 163.0754 -0.58
180.1016 C10H14NO2+ 1 180.1019 -1.7
204.1384 C13H18NO+ 1 204.1383 0.55
222.1488 C13H20NO2+ 1 222.1489 -0.22
326.2327 C18H32NO4+ 1 326.2326 0.32
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
56.0497 14148801 85
58.0653 2198534 13
60.0809 354666.2 2
69.07 182228 1
72.0808 16353899 98
74.0601 45846116 275
75.0441 1048314.6 6
79.0542 495274.2 2
84.0808 515991.3 3
89.0386 1165938.1 7
91.0542 3755978.2 22
98.0964 11947350 71
100.1122 379223.9 2
105.0699 1519084 9
107.0491 6407095.5 38
116.107 99026744 596
117.0699 308674.5 1
119.0491 2510813.2 15
119.0856 395730.1 2
121.0648 1714964.9 10
129.0699 182983.3 1
133.0648 5220720.5 31
134.06 347202.6 2
137.0597 1070872.1 6
145.0648 2984298.2 17
147.0804 4519931.5 27
162.0913 2764611 16
163.0753 1128105.1 6
180.1016 174213.9 1
204.1384 2501171.8 15
222.1488 4397176 26
326.2327 165959168 999
//
