ACCESSION: MSBNK-KWR-KW108003
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1080
CH$NAME: Metoprolol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H25NO3
CH$EXACT_MASS: 267.1834
CH$SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1
CH$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$LINK: CAS
37350-58-6
CH$LINK: CHEBI
6904
CH$LINK: KEGG
D02358
CH$LINK: PUBCHEM
CID:4171
CH$LINK: INCHIKEY
IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4027
CH$LINK: COMPTOX
DTXSID2023309
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.915 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1903
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-014l-0940000000-6d9a8b3c9a23010d80da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0934 C4H12+ 1 60.0934 0.21
69.1725 H23NO2+ 1 69.1723 2.02
74.06 C3H8NO+ 1 74.06 -0.47
86.0964 C5H12N+ 1 86.0964 -0.77
98.0964 C6H12N+ 1 98.0964 -0.29
105.0698 C8H9+ 1 105.0699 -0.57
116.1069 C6H14NO+ 1 116.107 -0.56
117.032 C6H3N3+ 1 117.0321 -0.96
117.0703 C9H9+ 1 117.0699 3.33
121.0647 C8H9O+ 1 121.0648 -0.78
131.0856 C10H11+ 1 131.0855 0.22
133.0648 C9H9O+ 1 133.0648 -0.13
141.0698 C11H9+ 1 141.0699 -0.8
143.0858 C11H11+ 1 143.0855 2.02
147.0804 C10H11O+ 1 147.0804 -0.39
159.0804 C11H11O+ 1 159.0804 0.02
161.0961 C11H13O+ 1 161.0961 0.15
163.1118 C11H15O+ 1 163.1117 0.08
165.0909 C10H13O2+ 1 165.091 -0.66
175.1118 C12H15O+ 1 175.1117 0.6
176.1069 C11H14NO+ 1 176.107 -0.32
177.0909 C11H13O2+ 1 177.091 -0.45
179.1066 C11H15O2+ 1 179.1067 -0.5
180.0688 C12H8N2+ 1 180.0682 3.6
191.1066 C12H15O2+ 1 191.1067 -0.46
193.0394 C12H5N2O+ 1 193.0396 -1.17
194.1174 C11H16NO2+ 1 194.1176 -0.95
201.1272 C14H17O+ 1 201.1274 -1.19
218.1537 C14H20NO+ 1 218.1539 -0.89
226.1436 C12H20NO3+ 1 226.1438 -0.88
232.1788 C11H24N2O3+ 1 232.1781 2.77
233.1536 C15H21O2+ 1 233.1536 -0.11
250.1799 C15H24NO2+ 1 250.1802 -1.08
268.1905 C15H26NO3+ 1 268.1907 -0.97
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
60.0934 36439.4 3
69.1725 37017.2 3
74.06 164995.6 16
86.0964 51758 5
98.0964 797837.8 79
105.0698 50924.9 5
116.1069 6273232.5 628
117.032 33966.4 3
117.0703 32032.1 3
121.0647 1158522 116
131.0856 102585.3 10
133.0648 570464.4 57
141.0698 34312.8 3
143.0858 52230.5 5
147.0804 118156.2 11
159.0804 2609973.2 261
161.0961 597199.1 59
163.1118 241708.3 24
165.0909 249383.8 25
175.1118 77815.9 7
176.1069 1548480.6 155
177.0909 862523.7 86
179.1066 154693.1 15
180.0688 35432.9 3
191.1066 9963578 999
193.0394 43757.9 4
194.1174 1188277.5 119
201.1272 151236.8 15
218.1537 5475399 548
226.1436 3623544.5 363
232.1788 32424.5 3
233.1536 128985 12
250.1799 2261787.8 226
268.1905 523550 52
//
