MassBank Record: MSBNK-BAFG-CSL23111018886
ACCESSION: MSBNK-BAFG-CSL23111018886
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Metoprolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H25NO3
CH$EXACT_MASS: 267.1834
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS
51384-51-1
CH$LINK: INCHIKEY
IUBSYMUCCVWXPE-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.14 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-9200000000-ae6a548a09b02347be45
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
30.0336 13.4 60
39.0228 12.2 55
41.0384 23 103
43.0175 2.8 12
43.0541 12.6 56
45.033 5.8 26
50.0152 2.7 12
51.0225 18.5 83
56.0493 25.6 115
58.0647 6.5 29
65.0375 12.9 58
74.0593 6.8 30
77.0381 221.2 999
78.0459 5.1 23
79.0531 31.6 142
89.0379 3.1 14
91.0532 73.7 332
93.0691 3.3 14
95.0481 2.8 12
102.0457 10.2 46
103.0534 59.9 270
104.0611 4.6 20
105.043 8.2 37
105.0688 8.8 39
115.0532 35.4 159
116.0608 6.9 31
119.0482 3.6 16
121.0633 4.4 19
128.061 7.7 34
131.0477 2.6 11
144.0568 2.4 10
//