MassBank Record: MSBNK-BAFG-CSL2311096152
ACCESSION: MSBNK-BAFG-CSL2311096152
RECORD_TITLE: Alpha-hydroxy-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$NAME: Alpha-hydroxy-metoprolol
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C15H25NO4
CH$EXACT_MASS: 283.1784
CH$SMILES: COCC(O)c1ccc(OCC(O)CNC(C)C)cc1
CH$IUPAC: InChI=1S/C15H25NO4/c1-11(2)16-8-13(17)9-20-14-6-4-12(5-7-14)15(18)10-19-3/h4-7,11,13,15-18H,8-10H2,1-3H3
CH$LINK: CAS
56392-16-6
CH$LINK: INCHIKEY
OFRYBPCSEMMZHR-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 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1856
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: splash10-056u-9600000000-ddc225628486fcfa87c5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
43.0283 2.3 22
45.0428 6.3 62
56.0559 35.2 349
58.0712 7.2 71
65.0438 10.3 102
70.0684 4.3 42
72.0846 8.5 84
74.0637 22.4 222
75.047 1.8 17
77.042 62.6 621
78.0494 9.4 93
79.0572 27.2 270
84.0834 1.6 15
89.0395 3 29
90.048 5.4 53
91.0562 100.6 999
93.071 2.8 27
95.0511 1.4 13
98.0982 1.7 16
100.1123 2.3 22
102.0471 1.7 16
103.055 38.3 380
104.0621 1.7 16
105.0415 2.4 23
105.0704 30.3 300
106.0421 27.5 273
107.0492 10.6 105
115.0544 14.4 142
116.0637 1.5 14
116.109 1.5 14
117.0687 4.4 43
118.0416 13.3 132
119.0489 11.9 118
120.059 1.9 18
121.0649 2.5 24
127.0535 8 79
128.062 18.7 185
129.069 4.6 45
131.0495 5.9 58
133.0646 7.4 73
134.0722 6.6 65
144.0615 1.3 12
145.0649 5.2 51
147.0446 10.6 105
149.0585 1.1 10
155.0591 1.3 12
157.0656 1.5 14
161.062 1.2 11
163.0754 1.2 11
//