ACCESSION: MSBNK-UFZ-UA008102
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 80%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 81
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: CC(C)NCC(COc1ccc(cc1)CCOC)O
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.215 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 268.1901
MS$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 2.5.0
PK$SPLASH: splash10-0kmi-4900000000-31d7c2e4bc6e3343e237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.0807 C4H10N+ 1 72.0808 -0.43
74.06 C3H8NO+ 1 74.06 -0.46
77.0386 C6H5+ 1 77.0386 -0.19
79.0542 C6H7+ 1 79.0542 -0.56
84.0807 C5H10N+ 1 84.0808 -0.65
91.0542 C7H7+ 1 91.0542 -0.72
92.0622 C7H8+ 1 92.0621 1.25
93.0698 C7H9+ 1 93.0699 -0.43
95.0492 C6H7O+ 1 95.0491 0.89
98.0964 C6H12N+ 1 98.0964 -0.13
100.1121 C6H14N+ 1 100.1121 0.35
103.0542 C8H7+ 1 103.0542 -0.34
104.062 C8H8+ 1 104.0621 -0.56
105.0698 C8H9+ 1 105.0699 -0.49
107.049 C7H7O+ 1 107.0491 -1.38
115.0542 C9H7+ 1 115.0542 -0.15
116.062 C9H8+ 1 116.0621 -0.24
116.1069 C6H14NO+ 1 116.107 -0.85
117.07 C9H9+ 1 117.0699 0.63
119.0859 C9H11+ 1 119.0855 2.85
120.0568 C8H8O+ 1 120.057 -1.31
121.0647 C8H9O+ 1 121.0648 -0.73
129.0698 C10H9+ 1 129.0699 -0.32
131.0491 C9H7O+ 1 131.0491 -0.5
131.0606 C8H7N2+ 1 131.0604 1.81
131.0855 C10H11+ 1 131.0855 -0.1
133.0647 C9H9O+ 1 133.0648 -0.69
135.0804 C9H11O+ 1 135.0804 -0.65
141.0698 C11H9+ 1 141.0699 -0.59
143.9991 C12+ 1 143.9995 -2.47
144.0569 C10H8O+ 1 144.057 -0.28
147.0803 C10H11O+ 1 147.0804 -1.3
148.0756 C9H10NO+ 1 148.0757 -0.48
159.0803 C11H11O+ 1 159.0804 -0.86
163.0864 C9H11N2O+ 1 163.0866 -1.05
169.0756 C11H9N2+ 1 169.076 -2.66
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
72.0807 20248.6 251
74.06 57075.1 709
77.0386 15459.4 192
79.0542 20599.7 256
84.0807 3521.1 43
91.0542 43651.2 542
92.0622 1185.2 14
93.0698 12284 152
95.0492 1392.1 17
98.0964 11339 140
100.1121 8076.4 100
103.0542 80376.4 999
104.062 1530.1 19
105.0698 70686.1 878
107.049 2144.8 26
115.0542 10278.9 127
116.062 7871.8 97
116.1069 12938 160
117.07 3776.2 46
119.0859 2181.7 27
120.0568 4806.9 59
121.0647 59318.7 737
129.0698 6073.3 75
131.0491 2842.5 35
131.0606 1476.1 18
131.0855 9953.1 123
133.0647 51442 639
135.0804 7984.9 99
141.0698 4405.7 54
143.9991 1290.1 16
144.0569 10150.1 126
147.0803 4359.1 54
148.0756 11108.2 138
159.0803 8994.2 111
163.0864 19059.4 236
169.0756 1466.4 18
//
