ACCESSION: MSBNK-Eawag-EA017210
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-01b9-3940000000-248e03350c5dfe8e1302
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.08
58.0652 C3H8N+ 1 58.0651 0.59
72.0808 C4H10N+ 1 72.0808 0.75
74.0601 C3H8NO+ 1 74.06 0.81
91.0539 C7H7+ 1 91.0542 -3.48
98.0965 C6H12N+ 1 98.0964 0.76
105.0699 C8H9+ 1 105.0699 0.41
107.0853 C8H11+ 1 107.0855 -2.02
116.1071 C6H14NO+ 1 116.107 0.68
117.0697 C9H9+ 1 117.0699 -1.08
119.0856 C9H11+ 1 119.0855 0.7
121.0648 C8H9O+ 1 121.0648 0.4
131.0855 C10H11+ 1 131.0855 0.1
133.0649 C9H9O+ 1 133.0648 0.52
135.0806 C9H11O+ 1 135.0804 1.03
141.0701 C11H9+ 1 141.0699 1.23
144.0571 C10H8O+ 1 144.057 1.14
147.0805 C10H11O+ 1 147.0804 0.4
148.0758 C9H10NO+ 1 148.0757 0.47
151.0749 C9H11O2+ 1 151.0754 -2.89
159.0805 C11H11O+ 1 159.0804 0.49
161.0953 C11H13O+ 1 161.0961 -4.91
163.0864 C9H11N2O+ 1 163.0866 -0.92
163.1118 C11H15O+ 1 163.1117 0.05
165.0911 C10H13O2+ 1 165.091 0.63
169.0761 C11H9N2+ 1 169.076 0.68
176.107 C11H14NO+ 1 176.107 0.28
177.0911 C11H13O2+ 1 177.091 0.3
179.107 C11H15O2+ 1 179.1067 1.98
191.1067 C12H15O2+ 1 191.1067 0.12
194.1175 C11H16NO2+ 1 194.1176 -0.28
218.154 C14H20NO+ 1 218.1539 0.23
226.1438 C12H20NO3+ 1 226.1438 0
250.1802 C15H24NO2+ 1 250.1802 0.1
268.1908 C15H26NO3+ 1 268.1907 0.19
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
56.0495 548206.2 116
58.0652 189960.7 40
72.0808 1167586.6 247
74.0601 1897326.7 401
91.0539 61613.1 13
98.0965 1678707.6 355
105.0699 139372.5 29
107.0853 28309.5 5
116.1071 2886904.5 611
117.0697 39817.3 8
119.0856 40766.1 8
121.0648 1483393 314
131.0855 166183.7 35
133.0649 1542741.4 326
135.0806 72681.7 15
141.0701 28222.4 5
144.0571 55124.6 11
147.0805 194023.4 41
148.0758 249596.7 52
151.0749 40781.8 8
159.0805 1803410.1 382
161.0953 58030.9 12
163.0864 57102.2 12
163.1118 91465.7 19
165.0911 363806 77
169.0761 40166.1 8
176.107 680056.6 144
177.0911 492903.2 104
179.107 60618.5 12
191.1067 1808035.7 383
194.1175 154323.5 32
218.154 337863.2 71
226.1438 475232.4 100
250.1802 129528.8 27
268.1908 4715927 999
//
