ACCESSION: MSBNK-Univ_Connecticut-CO000062
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.09496
CH$SMILES: [H]C([H])([H])C(=C([H])2)N(C([H])([H])[H])N(C(=O)2)c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
CH$LINK: PUBCHEM CID:2206
CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021117

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$FOCUSED_ION: PRECURSOR_M/Z 189.10290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-478b62fc9b49f02d00a5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.05 320.585 32
  58.0651 447.948 45
  77.039 103.98 10
  91.0548 175 17
  96.0672 391.604 39
  98.0608 112.251 11
  104.05 750.622 75
  105.0579 122.575 12
  106.0657 409.701 41
  117.0661 286.94 29
  118.0656 418.843 42
  120.0811 370.398 37
  130.0653 528.98 53
  131.0722 882.463 88
  132.0796 383.458 38
  133.0673 195.958 20
  144.0809 722.015 72
  145.0683 424.876 42
  146.0858 917.91 92
  147.0916 1078.98 108
  161.1075 625.622 62
  172.0765 190.112 19
  174.0791 633.085 63
  189.1003 10000 999
//