ACCESSION: MSBNK-Eawag-EQ267001
RECORD_TITLE: Atenolol-desisopropyl; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 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$EXACT_MASS: 224.11609
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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$FOCUSED_ION: BASE_PEAK 225.1233
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004i-0290000000-8a6ab6e2b7a5cc7ad234
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  74.06 C3H8NO+ 1 74.06 -0.54
  145.0648 C10H9O+ 1 145.0648 0.13
  152.0707 C8H10NO2+ 1 152.0706 0.82
  162.0914 C10H12NO+ 1 162.0913 0.12
  163.0755 C10H11O2+ 1 163.0754 0.94
  164.0707 C9H10NO2+ 1 164.0706 0.58
  173.06 C11H9O2+ 1 173.0597 1.47
  178.0863 C10H12NO2+ 1 178.0863 0.31
  180.1019 C10H14NO2+ 1 180.1019 0.03
  190.0863 C11H12NO2+ 1 190.0863 0.08
  207.1131 C11H15N2O2+ 1 207.1128 1.57
  208.0969 C11H14NO3+ 1 208.0968 0.58
  225.1234 C11H17N2O3+ 1 225.1234 -0.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0494 2534350.8 11
  74.06 16099924 71
  145.0648 2250953.5 10
  152.0707 408591.6 1
  162.0914 3559229.8 15
  163.0755 237625.5 1
  164.0707 681876.2 3
  173.06 872780.5 3
  178.0863 5848261 25
  180.1019 16060069 71
  190.0863 27115166 120
  207.1131 853983.9 3
  208.0969 27536630 122
  225.1234 224767568 999
//