ACCESSION: MSBNK-Univ_Connecticut-CO000005
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a6r-9000000000-e6e1ed1727fa7b11eadd
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0241 449.553 45
  56.0499 10000 999
  58.0653 150.223 15
  65.0379 695.722 70
  66.0461 306.258 31
  67.0506 120.338 12
  68.0496 143.806 14
  75.023 219.125 22
  77.039 8655.811 865
  78.0405 141.379 14
  81.0466 199.585 20
  83.0609 656.769 66
  89.039 205.779 21
  90.0472 265.996 27
  91.0541 489.144 49
  92.0501 372.605 37
  93.0579 621.967 62
  94.0667 718.391 72
  95.0499 2150.064 215
  101.0389 118.263 12
  102.0412 144.7 14
  103.0525 169.923 17
  104.049 225.862 23
  115.0545 237.516 24
  116.0512 105.492 11
  117.0584 462.005 46
  118.0658 301.756 30
  119.0568 238.857 24
  128.0504 120.275 12
  130.0658 225.83 23
  131.0712 130.332 13
//