ACCESSION: MSBNK-Eawag-EA017213
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 172
CH$NAME: Metoprolol
CH$NAME: 1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]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: HMDB
HMDB01932
CH$LINK: KEGG
C07202
CH$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 268.1916
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0zmi-5900000000-9b22afca158afbaeb6d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.1
72.0808 C4H10N+ 1 72.0808 -0.08
74.06 C3H8NO+ 1 74.06 0
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 -0.08
84.0808 C5H10N+ 1 84.0808 0.76
91.0542 C7H7+ 1 91.0542 -0.18
93.0699 C7H9+ 1 93.0699 -0.29
98.0965 C6H12N+ 1 98.0964 0.76
100.112 C6H14N+ 1 100.1121 -1.16
103.0542 C8H7+ 1 103.0542 0.13
104.0621 C8H8+ 1 104.0621 0.27
105.0446 C6H5N2+ 1 105.0447 -1
105.0699 C8H9+ 1 105.0699 -0.06
107.0491 C7H7O+ 1 107.0491 -0.57
115.0542 C9H7+ 1 115.0542 -0.14
116.062 C9H8+ 1 116.0621 -0.45
116.107 C6H14NO+ 1 116.107 -0.26
117.07 C9H9+ 1 117.0699 1.05
119.0491 C8H7O+ 1 119.0491 -0.43
119.0854 C9H11+ 1 119.0855 -0.73
120.0569 C8H8O+ 1 120.057 -0.39
121.0648 C8H9O+ 1 121.0648 -0.18
129.0699 C10H9+ 1 129.0699 0.41
131.0491 C9H7O+ 1 131.0491 -0.09
131.0855 C10H11+ 1 131.0855 -0.13
133.0647 C9H9O+ 1 133.0648 -0.46
135.0804 C9H11O+ 1 135.0804 -0.6
141.0698 C11H9+ 1 141.0699 -0.69
144.0569 C10H8O+ 1 144.057 -0.32
147.0805 C10H11O+ 1 147.0804 0.13
148.0756 C9H10NO+ 1 148.0757 -0.61
159.0803 C11H11O+ 1 159.0804 -0.83
163.0866 C9H11N2O+ 1 163.0866 -0.18
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0385 16523.2 12
56.0495 395686.8 295
58.0651 87111.2 65
72.0808 230662.7 172
74.06 535153.3 400
77.0386 227006.8 169
79.0542 323503 241
84.0808 55233.7 41
91.0542 652601.8 487
93.0699 124079.7 92
98.0965 38778 28
100.112 55519.3 41
103.0542 1336442.8 999
104.0621 53036.9 39
105.0446 78230.4 58
105.0699 802462.2 599
107.0491 38457.4 28
115.0542 176078.1 131
116.062 129543.8 96
116.107 99141.1 74
117.07 44375.9 33
119.0491 23040.3 17
119.0854 18709.9 13
120.0569 60568.3 45
121.0648 566224.5 423
129.0699 50596.9 37
131.0491 36119.9 26
131.0855 71430.5 53
133.0647 390763 292
135.0804 70354.6 52
141.0698 53443.7 39
144.0569 145701.5 108
147.0805 22736.3 16
148.0756 100688.8 75
159.0803 37993.2 28
163.0866 116590.7 87
//
