MassBank Record: MSBNK-Athens_Univ-AU202403
ACCESSION: MSBNK-Athens_Univ-AU202403
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0002-0900000000-6ac39eb9051b4d8d6458
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0538 C9H7+ 1 115.0542 -3.73
116.0489 C8H6N+ 2 116.0495 -4.92
117.0695 C9H9+ 1 117.0699 -3.17
119.0485 C8H7O+ 1 119.0491 -5.64
121.0639 C8H9O+ 1 121.0648 -7.01
131.0481 C9H7O+ 1 131.0491 -7.67
133.0637 C9H9O+ 1 133.0648 -8.16
134.0593 C8H8NO+ 1 134.06 -5.7
145.0636 C10H9O+ 2 145.0648 -8.32
146.0675 C9[13]CH9O+ 1 146.0682 -4.79
147.043 C9H7O2+ 1 147.0441 -7.17
162.0659 C10H10O2+ 1 162.0675 -9.8
162.0899 C10H12NO+ 1 162.0913 -9.1
164.07 C9H10NO2+ 1 164.0706 -3.69
173.0618 C11H9O2+ 1 173.0597 11.91
178.085 C10H12NO2+ 1 178.0863 -7.27
190.0856 C11H12NO2+ 1 190.0863 -3.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
115.0538 540 67
116.0489 384 47
117.0695 516 64
119.0485 424 52
121.0639 680 84
131.0481 312 38
133.0637 4040 501
134.0593 996 123
145.0636 8040 999
146.0675 1184 147
147.043 920 114
162.0659 712 88
162.0899 656 81
164.07 804 99
173.0618 324 40
178.085 1300 161
190.0856 612 76
//