ACCESSION: MSBNK-Athens_Univ-AU202404
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 150.1117
MS$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$SPLASH: splash10-00l2-0900000000-c5fe9eef39c7eaa8b181
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0548 C9H7+ 1 115.0542 5.4
  117.0332 C8H5O+ 1 117.0335 -2.84
  117.0582 C8H7N+ 1 117.0573 7.53
  117.0701 C9H9+ 1 117.0699 1.98
  119.0491 C8H7O+ 1 119.0491 -0.54
  133.0636 C9H9O+ 1 133.0648 -8.58
  134.0606 C8H8NO+ 1 134.06 4.04
  144.0552 C10H8O+ 2 144.057 -12.46
  145.0639 C10H9O+ 1 145.0648 -5.81
  146.0672 C5H10N2O3+ 1 146.0686 -9.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  115.0548 932 326
  117.0332 408 142
  117.0582 316 110
  117.0701 424 148
  119.0491 360 126
  133.0636 1860 651
  134.0606 408 142
  144.0552 352 123
  145.0639 2852 999
  146.0672 328 114
//