MassBank Record: MSBNK-BAFG-CSL2311093738
ACCESSION: MSBNK-BAFG-CSL2311093738
RECORD_TITLE: O-desmethyl-metoprolol; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
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$NAME: O-desmethyl-metoprolol
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite; Transformation_product
CH$FORMULA: C14H23NO3
CH$EXACT_MASS: 253.1678
CH$SMILES: CC(C)NCC(O)COc1ccc(CCO)cc1
CH$IUPAC: InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3
CH$LINK: CAS
62572-94-5
CH$LINK: INCHIKEY
CUKXSBOAIJILRY-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5.112 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1751
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-9400000000-bb9970c674670b21af06
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
43.0285 1.1 10
55.0243 1.3 12
56.0557 19.3 180
58.07 5.2 48
65.0423 5.9 55
72.0843 4.5 42
74.0628 6 56
77.0419 106.6 999
78.0499 1.6 14
79.0568 17 159
89.0402 1.4 13
91.056 60.4 566
93.0707 4.9 45
100.1135 1.3 12
102.0458 3.2 29
103.0547 39.1 366
104.0653 1.1 10
105.0457 1.7 15
105.0699 12.6 118
107.0486 2.9 27
115.0545 19.9 186
116.0621 9.3 87
117.0712 1.6 14
121.064 6.7 62
127.0547 1.6 14
128.0612 4.5 42
129.0717 2.6 24
131.0503 2.1 19
133.065 4.9 45
141.0691 1.1 10
144.0571 6 56
149.0711 3.2 29
//
system version 2.2.6-SNAPSHOT