MassBank Record: MSBNK-Univ_Connecticut-CO000003
ACCESSION: MSBNK-Univ_Connecticut-CO000003
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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 30 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-9300000000-6d0d6637dfc89f56dfc1
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
56.0499 10000 999
58.0655 479.843 48
68.0495 275.339 28
70.0541 100.539 10
77.039 2503.672 250
83.061 2108.699 211
85.0768 158.854 16
91.0558 356.618 36
92.0508 148.294 15
93.0583 176.759 18
94.066 4788.64 478
95.0499 932.43 93
103.0525 183.45 18
104.0499 1347.642 135
106.0665 177.575 18
115.0555 219.357 22
117.0572 347.805 35
118.0657 616.615 62
119.0578 179.207 18
128.0497 909.091 91
130.0653 604.864 60
131.0706 113.547 11
132.0441 175.453 18
132.0805 884.772 88
144.0721 198.303 20
145.0757 385.996 39
146.06 637.833 64
158.0753 110.772 11
159.0924 423.862 42
160.0869 281.214 28
171.0552 131.467 13
188.0831 196.507 20
//