MassBank Record: CO000058

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Anileridine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000058
RECORD_TITLE: Anileridine; LC-ESI-QTOF; MS2; CE:30 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$NAME: Anileridine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H28N2O2
CH$EXACT_MASS: 352.21508000000000038198777474462985992431640625
CH$SMILES: [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
CH$LINK: COMPTOX DTXSID8022610
CH$LINK: INCHIKEY LKYQLAWMNBFNJT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8944

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 353.22302
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-4c29e57b70578de9cb54
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.0679 126.606 13
  103.0547 251.584 25
  118.0655 101.063 10
  120.0805 10000 999
  353.2225 139.412 14
//