ACCESSION: MSBNK-Eawag-EQ267002
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2670
CH$NAME: Atenolol-desisopropyl
CH$NAME: 4-(3-Amino-2-hydroxypropoxy)phenylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H16N2O3
CH$EXACT_MASS: 224.11609
CH$SMILES: c1cc(ccc1CC(=O)N)OCC(CN)O
CH$IUPAC: InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)
CH$LINK: CAS
81346-71-6
CH$LINK: PUBCHEM
CID:14211540
CH$LINK: INCHIKEY
UWMXVJVTKRSOPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21896503
CH$LINK: COMPTOX
DTXSID10557479
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 225.1233
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
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 1.9.6
PK$SPLASH: splash10-004i-3790000000-cd52acceb00ff4638e0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 -0.1
74.06 C3H8NO+ 1 74.06 -0.54
107.0489 C7H7O+ 1 107.0491 -1.97
121.0649 C8H9O+ 1 121.0648 0.48
133.0648 C9H9O+ 1 133.0648 -0.01
145.0649 C10H9O+ 1 145.0648 0.47
147.0443 C9H7O2+ 1 147.0441 1.52
152.0706 C8H10NO2+ 1 152.0706 0.23
161.06 C10H9O2+ 1 161.0597 1.64
162.0914 C10H12NO+ 1 162.0913 0.12
163.0754 C10H11O2+ 1 163.0754 0.09
164.0706 C9H10NO2+ 1 164.0706 0.03
173.0598 C11H9O2+ 1 173.0597 0.72
178.0863 C10H12NO2+ 1 178.0863 0.42
180.1019 C10H14NO2+ 1 180.1019 0.03
182.0811 C9H12NO3+ 1 182.0812 -0.55
190.0863 C11H12NO2+ 1 190.0863 0.08
207.1129 C11H15N2O2+ 1 207.1128 0.56
208.0969 C11H14NO3+ 1 208.0968 0.58
225.1234 C11H17N2O3+ 1 225.1234 0.14
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
56.0495 7359782.5 74
74.06 42169556 427
107.0489 295739.3 2
121.0649 180301.7 1
133.0648 1475047.5 14
145.0649 13560946 137
147.0443 263844.8 2
152.0706 902755.5 9
161.06 211883.5 2
162.0914 7525161.5 76
163.0754 562942.6 5
164.0706 2693586.8 27
173.0598 3818705 38
178.0863 16862954 170
180.1019 22317054 226
182.0811 812172 8
190.0863 46636620 472
207.1129 460401.5 4
208.0969 38193852 387
225.1234 98517216 999
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