MassBank Record: MSBNK-Univ_Connecticut-CO000005
ACCESSION: MSBNK-Univ_Connecticut-CO000005
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 204.11380
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a6r-9000000000-e6e1ed1727fa7b11eadd
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0241 449.553 45
56.0499 10000 999
58.0653 150.223 15
65.0379 695.722 70
66.0461 306.258 31
67.0506 120.338 12
68.0496 143.806 14
75.023 219.125 22
77.039 8655.811 865
78.0405 141.379 14
81.0466 199.585 20
83.0609 656.769 66
89.039 205.779 21
90.0472 265.996 27
91.0541 489.144 49
92.0501 372.605 37
93.0579 621.967 62
94.0667 718.391 72
95.0499 2150.064 215
101.0389 118.263 12
102.0412 144.7 14
103.0525 169.923 17
104.049 225.862 23
115.0545 237.516 24
116.0512 105.492 11
117.0584 462.005 46
118.0658 301.756 30
119.0568 238.857 24
128.0504 120.275 12
130.0658 225.83 23
131.0712 130.332 13
//