ACCESSION: MSBNK-UFZ-UF407204
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4072
CH$NAME: Metoprolol
CH$NAME: 1-[4-(2-Methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H25NO3
CH$EXACT_MASS: 267.1834
CH$SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.049 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.1022
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-014l-0920000000-91f6498b9bb55aeeacd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.06 C3H8NO+ 1 74.06 -0.56
86.0965 C5H12N+ 1 86.0964 1.09
91.0543 C7H7+ 1 91.0542 0.38
93.0699 C7H9+ 1 93.0699 -0.18
96.0809 C6H10N+ 1 96.0808 1.8
98.0965 C6H12N+ 1 98.0964 0.57
105.07 C8H9+ 1 105.0699 1.04
116.1071 C6H14NO+ 1 116.107 0.98
117.0698 C9H9+ 1 117.0699 -0.73
121.0649 C8H9O+ 1 121.0648 1.03
129.0702 C10H9+ 1 129.0699 2.16
131.0857 C10H11+ 1 131.0855 1.5
133.0649 C9H9O+ 1 133.0648 1.04
135.0807 C9H11O+ 1 135.0804 1.76
141.0703 C11H9+ 1 141.0699 3.13
143.0856 C11H11+ 1 143.0855 0.78
144.057 C10H8O+ 1 144.057 0.38
147.0807 C10H11O+ 1 147.0804 1.62
148.076 C9H10NO+ 1 148.0757 1.9
149.0962 C10H13O+ 1 149.0961 0.61
150.0915 C9H12NO+ 1 150.0913 1.2
158.0964 C11H12N+ 1 158.0964 -0.42
159.0806 C11H11O+ 1 159.0804 1.21
161.0963 C11H13O+ 1 161.0961 1.41
163.112 C11H15O+ 1 163.1117 1.7
165.0913 C10H13O2+ 1 165.091 1.59
169.0763 C11H9N2+ 1 169.076 1.81
176.1072 C11H14NO+ 1 176.107 1.23
177.0912 C11H13O2+ 1 177.091 1.32
179.1069 C11H15O2+ 1 179.1067 1.25
191.1069 C12H15O2+ 1 191.1067 1.07
194.1177 C11H16NO2+ 1 194.1176 0.91
201.1276 C14H17O+ 1 201.1274 1.04
218.1541 C14H20NO+ 1 218.1539 0.92
226.144 C12H20NO3+ 1 226.1438 0.85
233.1537 C15H21O2+ 1 233.1536 0.2
250.1806 C15H24NO2+ 1 250.1802 1.69
268.1895 C15H26NO3+ 1 268.1907 -4.46
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
74.06 19131.9 7
86.0965 25430 10
91.0543 11780.2 4
93.0699 6729.3 2
96.0809 12809.3 5
98.0965 373387.1 152
105.07 9485.4 3
116.1071 2005134 818
117.0698 10371 4
121.0649 509671.3 208
129.0702 11650.9 4
131.0857 68936.8 28
133.0649 265333.6 108
135.0807 24887 10
141.0703 19111.4 7
143.0856 30892.9 12
144.057 12248 5
147.0807 47113.5 19
148.076 8732.8 3
149.0962 7895.9 3
150.0915 22226 9
158.0964 7251.2 2
159.0806 1093699.1 446
161.0963 220435.2 89
163.112 86212.8 35
165.0913 113656.9 46
169.0763 12932.7 5
176.1072 477051.8 194
177.0912 224298.1 91
179.1069 40508.6 16
191.1069 2447046.8 999
194.1177 377370.1 154
201.1276 44130.6 18
218.1541 1075226 438
226.144 627133.3 256
233.1537 28805.7 11
250.1806 271114.4 110
268.1895 5227.3 2
//
