ACCESSION: MSBNK-Univ_Connecticut-CO000064
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-056r-9700000000-189e518b80900e1831f5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  51.0244 204.921 20
  56.0505 2974.293 297
  58.0658 645.244 64
  65.0387 1486.596 149
  68.0503 141.168 14
  69.0574 199.89 20
  77.0397 10000 999
  78.0468 660.301 66
  79.0553 1242.747 124
  80.0508 144.84 14
  81.046 495.042 49
  82.0305 130.701 13
  89.0395 263.937 26
  90.0458 430.775 43
  91.0553 1862.651 186
  92.051 401.763 40
  93.0592 352.92 35
  94.0664 183.548 18
  95.0525 2567.389 256
  96.0628 142.563 14
  98.0615 366.434 37
  102.0481 521.851 52
  103.0551 1135.145 113
  104.0508 2983.107 298
  105.0565 331.877 33
  106.066 2427.102 242
  115.0554 1826.295 182
  116.0573 258.465 26
  117.0612 1293.794 129
  118.0662 1098.054 110
  119.0646 230.077 23
  120.0812 183.548 18
  128.0515 544.987 54
  129.058 478.516 48
  130.0664 2340.801 234
  131.0626 2390.746 239
  132.069 867.793 87
  133.0577 135.145 14
  143.0742 197.723 20
  144.0811 350.569 35
  145.0764 1080.426 108
  146.0724 272.31 27
  147.092 197.943 20
//