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MassBank Record: CO000002

4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000002
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-9700000000-6a2b9991620ff8f673ec
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  56.0496 10000 999
  58.0646 509.6 51
  68.0491 320.67 32
  77.039 273.386 27
  83.0609 3924.632 392
  85.0766 1843.342 184
  94.0658 5239.992 523
  95.0489 112.03 11
  104.0501 1688.113 169
  106.0661 111.315 11
  111.056 859.681 86
  118.0662 577.819 58
  120.0453 109.375 11
  128.0497 386.642 39
  130.0655 538.705 54
  132.0435 219.158 22
  132.081 431.883 43
  142.0645 148.591 15
  144.0757 136.642 14
  145.0762 1052.9 105
  146.0602 2421.364 242
  158.0602 611.315 61
  159.0917 4190.155 419
  160.0843 273.284 27
  161.0867 113.256 11
  169.0762 122.958 12
  170.0616 112.745 11
  172.0633 258.17 26
  173.0715 538.705 54
  185.0721 174.632 17
  187.0872 1349.06 135
  188.0827 209.661 21
  189.09 1141.748 114
  204.1134 1320.466 132
//

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