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MassBank Record: CO000060

Anileridine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

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

ACCESSION: CO000060
RECORD_TITLE: Anileridine; LC-ESI-QTOF; MS2; CE:50 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: 352.21508
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$LINK: PUBCHEM CID:8944
CH$LINK: INCHIKEY LKYQLAWMNBFNJT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022610

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-2900000000-1a76eeca83116d6bdacd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0391 910.42 91
  79.0551 248.751 25
  80.05 133.805 13
  91.0551 661.48 66
  92.0508 227.016 23
  93.064 1921.264 192
  94.0658 805.281 80
  95.0498 359.595 36
  103.0548 4102.782 410
  105.0581 128.949 13
  118.0661 1071.193 107
  119.0735 715.7 71
  120.081 10000 999
  121.0653 240.311 24
//

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