MassBank Record: MSBNK-BAFG-CSL2311096156
ACCESSION: MSBNK-BAFG-CSL2311096156
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: splash10-0600-6900000000-1b121803a77c7af7e987
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
43.0283 2.2 23
44.0586 2.2 23
45.0428 11.2 119
55.0249 1.4 14
56.0565 70.6 751
58.0719 10.2 108
65.0446 1.5 15
70.0689 15.7 167
72.0846 50.1 533
74.0638 93.8 999
75.0474 11.3 120
77.0419 14.3 152
78.0479 1.1 11
79.0571 15.4 164
84.0839 2.9 30
88.0767 1.3 13
90.0484 1 10
91.0563 64.9 691
93.0719 6.4 68
95.0501 1.6 17
98.0973 31.5 335
100.113 5.5 58
103.0548 36.6 389
105.0337 1.3 13
105.0707 63.5 676
106.0419 12 127
107.0495 18.5 197
115.055 9.1 96
116.1075 43.7 465
117.0701 15.1 160
118.0419 7 74
119.0493 45.1 480
119.0849 5.3 56
120.0565 2 21
121.0647 12.9 137
127.0547 6.4 68
128.0625 10.3 109
129.07 29.3 312
131.0498 6.7 71
131.085 2.3 24
132.0571 2.4 25
133.0653 47.8 509
134.0729 19.2 204
135.0443 1.6 17
135.0808 7.4 78
144.0566 2.4 25
145.0638 11.1 118
146.0722 4.2 44
147.0484 3.9 41
147.0794 10.5 111
148.0525 4.3 45
149.0599 14.4 153
150.0687 1.4 14
151.076 10.4 110
155.0608 1.3 13
157.0651 11 117
159.0813 3.4 36
161.0974 3.4 36
162.0676 5.6 59
163.0754 21.3 226
168.0993 1.1 11
174.0692 1.3 13
174.092 1.2 12
175.0768 6 63
177.0912 6.3 67
179.084 1.5 15
181.0867 3.4 36
189.0911 8 85
207.1019 7.5 79
224.1317 1.5 15
284.1872 7.8 83
//