ACCESSION: MSBNK-Athens_Univ-AU202402
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.05
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2024
CH$NAME: Atenolol-desisopropyl
CH$NAME: 4-(3-AMINO-2-HYDROXYPROPOXY)PHENYLACETAMIDE
CH$NAME: 2-[4-(3-amino-2-hydroxypropoxy)phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H16N2O3
CH$EXACT_MASS: 224.1160924
CH$SMILES: NCC(O)COC1=CC=C(CC(N)=O)C=C1
CH$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: CHEBI
83530
CH$LINK: PUBCHEM
CID:14211540
CH$LINK: INCHIKEY
UWMXVJVTKRSOPW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21896503
CH$LINK: COMPTOX
DTXSID10557479
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1115
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004m-0920000000-5c24d805b0c4641558b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0639 C8H9O+ 1 121.0648 -7.11
133.0641 C9H9O+ 1 133.0648 -5.55
134.067 C8[13]CH9O+ 1 134.0682 -8.95
145.0636 C10H9O+ 2 145.0648 -8.14
146.0675 C9[13]CH9O+ 1 146.0682 -4.79
147.0423 C9H7O2+ 1 147.0441 -12.02
152.0693 C8H10NO2+ 1 152.0706 -8.81
162.0906 C10H12NO+ 1 162.0913 -4.35
163.0733 C10H11O2+ 1 163.0754 -12.33
163.0947 C5H13N3O3+ 3 163.0951 -2.59
164.0693 C9H10NO2+ 1 164.0706 -7.95
165.0548 C9H9O3+ 1 165.0546 1.17
173.0584 C11H9O2+ 1 173.0597 -7.47
178.0852 C10H12NO2+ 1 178.0863 -5.99
179.0884 C9[13]CH12NO2+ 1 179.0895 -6.14
180.1011 C10H14NO2+ 1 180.1019 -4.21
182.0792 C9H12NO3+ 1 182.0812 -10.82
190.0854 C11H12NO2+ 1 190.0863 -4.4
191.0899 C10[13]CH12NO2+ 1 191.0895 2.09
208.0959 C11H14NO3+ 1 208.0968 -4.54
209.1 C10[13]CH14NO3+ 1 209.1 0
225.1228 C11H17N2O3+ 1 225.1234 -2.4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
121.0639 700 72
133.0641 2708 279
134.067 400 41
145.0636 7760 801
146.0675 1076 111
147.0423 704 72
152.0693 408 42
162.0906 2208 228
163.0733 320 33
163.0947 304 31
164.0693 1468 151
165.0548 776 80
173.0584 1424 147
178.0852 6600 681
179.0884 816 84
180.1011 2232 230
182.0792 760 78
190.0854 9672 999
191.0899 552 57
208.0959 4868 502
209.1 456 47
225.1228 5268 544
//
