MassBank Record: MSBNK-BAFG-CSL2311096159
ACCESSION: MSBNK-BAFG-CSL2311096159
RECORD_TITLE: Alpha-hydroxy-metoprolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-05ur-6920000000-9fbd12464208c90d0d5c
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
43.0274 1.8 23
44.0603 0.8 10
45.0437 5 66
56.0564 35.3 470
58.0704 5.9 78
65.0448 1.7 22
70.0691 9.2 122
72.0849 31.1 414
74.0638 56.1 747
75.0466 6.2 82
77.0417 14.1 187
78.0486 1.4 18
79.0572 11 146
84.0846 2.2 29
88.0764 1.3 17
91.0562 38.6 514
93.0719 3.2 42
98.0977 27.8 370
100.1116 2.9 38
103.0545 21 279
105.0349 1.6 21
105.0705 32.1 427
106.0424 9.6 127
107.0485 9.5 126
115.055 6.1 81
116.0663 1.1 14
116.1072 43.2 575
117.0698 8.4 111
118.0399 4.6 61
119.0487 23.5 313
119.0834 2.3 30
120.0562 1.1 14
121.0638 7 93
127.0533 3 39
128.0635 6.5 86
129.0703 12.8 170
131.049 3.4 45
131.0823 1.3 17
132.0562 0.9 11
133.0649 30 399
134.0728 7.9 105
135.043 0.8 10
135.0807 3.5 46
144.0553 1.2 15
145.0641 7.6 101
146.07 1.4 18
147.0451 3.8 50
147.0797 6.9 91
148.0528 1.8 23
149.06 9.3 123
150.0913 1.3 17
151.0752 10.6 141
157.0642 6.6 87
159.0792 2.2 29
161.0951 2.7 35
162.0676 2.4 31
163.074 12.9 171
168.1011 1.8 23
174.0659 0.9 11
174.091 0.8 10
175.0753 8.7 115
177.0909 6.6 87
179.0819 0.8 10
181.0859 4.2 55
189.0902 9.2 122
192.1379 1.9 25
206.116 2.2 29
207.1007 17 226
210.1474 1.4 18
224.1261 9.4 125
242.1402 2.1 27
248.1647 2.5 33
266.1765 3.2 42
284.1862 75 999
//