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MassBank Record: CO000001

4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

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

ACCESSION: CO000001
RECORD_TITLE: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE:10 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$NAME: 4_Aminoantipyrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13N3O
CH$EXACT_MASS: 203.10586
CH$SMILES: [H]N([H])C(C(=O)1)=C(C([H])([H])[H])N(C([H])([H])[H])N1c(c([H])2)c([H])c([H])c([H])c([H])2
CH$IUPAC: InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
CH$LINK: PUBCHEM CID:2151
CH$LINK: INCHIKEY RLFWWDJHLFCNIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8048860

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 204.11380
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0190000000-228b3e4ac185b60089bf
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0497 277.456 28
  83.061 309.893 31
  85.0764 193.698 19
  94.0655 165.199 17
  111.056 257.53 26
  159.0916 575.07 57
  173.0714 214.666 21
  187.0867 765.06 76
  189.0899 121.293 12
  204.1112 10000 999
//

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