ACCESSION: MSBNK-Univ_Connecticut-CO000065
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-004i-9300000000-3975b66276ed6889196d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0243 646.923 65
  54.0344 112.731 11
  56.0503 2167.692 217
  58.0655 228.308 23
  63.0234 105.5 11
  65.0384 1403.846 140
  66.0401 149.423 15
  67.0187 102.346 10
  68.0495 101.5 10
  76.0312 115.423 12
  77.0392 10000 999
  78.0457 739.231 74
  79.0542 564.615 56
  80.0507 113.692 11
  81.0456 210.654 21
  82.0292 153.769 15
  89.0396 653.077 65
  90.0448 512.308 51
  91.0547 1522.692 152
  92.0508 255.308 26
  93.0583 239.154 24
  95.0508 2043.846 204
  101.0393 106.962 11
  102.0468 530.769 53
  103.0543 713.846 71
  104.0502 1709.615 171
  105.0489 155.5 16
  106.0646 516.923 52
  115.0547 1266.538 127
  116.0546 163.192 16
  117.0588 545.769 55
  118.0656 592.308 59
  119.0572 140.115 14
  128.0509 410.385 41
  129.0553 121.615 12
  130.0654 1000 100
  131.0611 1132.692 113
  132.0667 199.769 20
  145.0754 252.923 25
//