ACCESSION: MSBNK-Univ_Connecticut-CO000004
RECORD_TITLE: 4_Aminoantipyrine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a6r-9100000000-f19beb72b809d5e40c37
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0499 10000 999
  58.0649 237.051 24
  65.0389 210.238 21
  68.0493 174.832 17
  77.0391 6099.939 609
  81.0444 109.608 11
  83.0609 1142.19 114
  91.0549 627.26 63
  92.0518 253.504 25
  93.058 431.85 43
  94.0658 2161.284 216
  95.0497 1775.746 177
  101.0391 108.633 11
  103.0535 285.192 28
  104.0499 521.227 52
  106.066 152.062 15
  115.0547 235.426 24
  116.0516 123.502 12
  117.0574 551.087 55
  118.065 369.084 37
  119.0568 306.114 31
  128.0498 469.023 47
  130.0661 300.02 30
  131.0698 180.337 18
  132.0801 273.207 27
  143.0618 126.264 13
  146.0637 134.918 13
//