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MassBank Record: CO000452

Terfenadine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000452
RECORD_TITLE: Terfenadine; 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$NAME: Terfenadine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C32H41NO2
CH$EXACT_MASS: 471.31373
CH$SMILES: [H]C([H])(N(C(C([H])([H])C([H])([H])C([H])(O[H])c(c([H])4)c([H])c([H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c4[H])([H])[H])1)C([H])([H])C(C(O[H])(c(c([H])3)c([H])c([H])c([H])c([H])3)c(c([H])2)c([H])c([H])c([H])c([H])2)(C([H])([H])C([H])([H])1)[H]
CH$IUPAC: InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
CH$LINK: PUBCHEM CID:5405
CH$LINK: INCHIKEY GUGOEEXESWIERI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023642

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$FOCUSED_ION: PRECURSOR_M/Z 472.32167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0000900000-6ee8ace68773688ab606
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  436.3001 2160.166 216
  454.3097 4770.843 477
  472.3189 10000 999
//

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