ACCESSION: MSBNK-Univ_Connecticut-CO000077
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Betaxolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₉NO₃
CH$EXACT_MASS: 307.21474
CH$SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
CH$LINK: PUBCHEM CID:2369
CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022674

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 308.22268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-1309000000-627420cbd67d8ac1e4ad
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0537 146.393 15
  72.0806 720.81 72
  74.06 457.343 46
  98.0964 702.128 70
  116.1071 1646.601 164
  121.0653 255.786 26
  133.0653 169.901 17
  159.081 256.668 26
  161.0966 446.29 45
  177.0915 452.776 45
  189.092 107.628 11
  212.1283 128.905 13
  218.154 135.703 14
  231.1377 271.406 27
  254.175 145.771 15
  266.1745 259.263 26
  290.2116 112.351 11
  308.219 10000 999
//