ACCESSION: MSBNK-Eawag-EA267003
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$EXACT_MASS: 224.1161
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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$FOCUSED_ION: BASE_PEAK 225.124
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-004i-1390000000-875c07b09e7484d0548e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.26
  74.0601 C3H8NO+ 1 74.06 0.67
  133.0649 C9H9O+ 1 133.0648 0.74
  145.0648 C10H9O+ 1 145.0648 0.2
  152.07 C8H10NO2+ 1 152.0706 -3.72
  162.0914 C10H12NO+ 1 162.0913 0.55
  163.0749 C10H11O2+ 1 163.0754 -2.86
  164.0705 C9H10NO2+ 1 164.0706 -0.52
  173.0597 C11H9O2+ 1 173.0597 -0.09
  178.0863 C10H12NO2+ 1 178.0863 0.08
  180.1022 C10H14NO2+ 1 180.1019 1.58
  190.0863 C11H12NO2+ 1 190.0863 0.18
  208.0968 C11H14NO3+ 1 208.0968 0
  225.1234 C11H17N2O3+ 1 225.1234 0.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 24796.1 13
  74.0601 300199.5 161
  133.0649 14315.6 7
  145.0648 71042.9 38
  152.07 6260.5 3
  162.0914 54931.8 29
  163.0749 4688.2 2
  164.0705 16445.5 8
  173.0597 36983.6 19
  178.0863 126972.2 68
  180.1022 26917.5 14
  190.0863 475319.5 255
  208.0968 338158.5 182
  225.1234 1855734.8 999
//