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MassBank Record: CO000003

4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000003
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-9300000000-6d0d6637dfc89f56dfc1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  56.0499 10000 999
  58.0655 479.843 48
  68.0495 275.339 28
  70.0541 100.539 10
  77.039 2503.672 250
  83.061 2108.699 211
  85.0768 158.854 16
  91.0558 356.618 36
  92.0508 148.294 15
  93.0583 176.759 18
  94.066 4788.64 478
  95.0499 932.43 93
  103.0525 183.45 18
  104.0499 1347.642 135
  106.0665 177.575 18
  115.0555 219.357 22
  117.0572 347.805 35
  118.0657 616.615 62
  119.0578 179.207 18
  128.0497 909.091 91
  130.0653 604.864 60
  131.0706 113.547 11
  132.0441 175.453 18
  132.0805 884.772 88
  144.0721 198.303 20
  145.0757 385.996 39
  146.06 637.833 64
  158.0753 110.772 11
  159.0924 423.862 42
  160.0869 281.214 28
  171.0552 131.467 13
  188.0831 196.507 20
//

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