MassBank Record: MSBNK-Univ_Connecticut-CO000002
ACCESSION: MSBNK-Univ_Connecticut-CO000002
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 204.11380
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9700000000-6a2b9991620ff8f673ec
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
56.0496 10000 999
58.0646 509.6 51
68.0491 320.67 32
77.039 273.386 27
83.0609 3924.632 392
85.0766 1843.342 184
94.0658 5239.992 523
95.0489 112.03 11
104.0501 1688.113 169
106.0661 111.315 11
111.056 859.681 86
118.0662 577.819 58
120.0453 109.375 11
128.0497 386.642 39
130.0655 538.705 54
132.0435 219.158 22
132.081 431.883 43
142.0645 148.591 15
144.0757 136.642 14
145.0762 1052.9 105
146.0602 2421.364 242
158.0602 611.315 61
159.0917 4190.155 419
160.0843 273.284 27
161.0867 113.256 11
169.0762 122.958 12
170.0616 112.745 11
172.0633 258.17 26
173.0715 538.705 54
185.0721 174.632 17
187.0872 1349.06 135
188.0827 209.661 21
189.09 1141.748 114
204.1134 1320.466 132
//