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
//