ACCESSION: MSBNK-Univ_Connecticut-CO000063
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0pea-4900000000-56c25ac15fc6499fff0a
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  55.018 230.103 23
  55.045 195.186 19
  56.0501 5400.513 540
  58.0652 3074.454 307
  65.0383 2253.53 225
  68.0499 320.154 32
  69.0576 783.697 78
  70.0654 130.359 13
  77.039 9499.358 949
  78.0463 417.458 42
  79.0549 1775.353 177
  80.0497 153.402 15
  81.0454 1328.626 133
  82.0297 114.121 11
  83.0594 119.512 12
  90.0456 191.849 19
  91.0549 2848.524 285
  92.0507 879.332 88
  93.0332 238.768 24
  93.0598 663.671 66
  94.066 623.492 62
  95.0539 3872.272 387
  96.0425 132.028 13
  96.0685 1716.303 171
  98.0607 1617.458 162
  102.0472 292.234 29
  103.0549 2257.381 226
  104.0499 8953.787 894
  105.0329 304.493 30
  105.0624 1375.481 137
  106.0654 10000 999
  107.0633 346.919 35
  111.0526 152.182 15
  113.0709 106.804 11
  115.0545 2905.006 290
  116.0569 339.089 34
  117.0649 5325.417 532
  118.0656 3743.902 374
  119.0684 453.787 45
  120.081 1916.56 191
  121.0754 136.072 14
  127.0539 129.076 13
  128.0517 630.873 63
  129.0574 1697.047 170
  130.0652 6143.132 614
  131.0668 6456.996 645
  132.037 112.965 11
  132.0721 3599.487 360
  133.0551 1209.884 121
  134.0487 345.507 35
  134.0969 372.401 37
  143.0733 729.14 73
  144.0809 2455.712 245
  145.0745 4078.947 407
  146.0843 2872.272 287
  147.0916 3915.918 391
  148.0733 129.012 13
  149.0715 276.187 28
  156.0565 161.361 16
  157.0518 576.187 58
  158.0557 154.557 15
  159.0553 361.938 36
  159.0921 311.938 31
  160.0993 153.273 15
  161.1074 393.453 39
  172.0768 298.973 30
  173.0712 634.018 63
  174.0783 1295.25 129
  189.1026 1906.29 190
//