MassBank Record: MSBNK-Univ_Connecticut-CO000004
ACCESSION: MSBNK-Univ_Connecticut-CO000004
RECORD_TITLE: 4_Aminoantipyrine; 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$NAME: 4_Aminoantipyrine
CH$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 40 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-9100000000-f19beb72b809d5e40c37
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0499 10000 999
58.0649 237.051 24
65.0389 210.238 21
68.0493 174.832 17
77.0391 6099.939 609
81.0444 109.608 11
83.0609 1142.19 114
91.0549 627.26 63
92.0518 253.504 25
93.058 431.85 43
94.0658 2161.284 216
95.0497 1775.746 177
101.0391 108.633 11
103.0535 285.192 28
104.0499 521.227 52
106.066 152.062 15
115.0547 235.426 24
116.0516 123.502 12
117.0574 551.087 55
118.065 369.084 37
119.0568 306.114 31
128.0498 469.023 47
130.0661 300.02 30
131.0698 180.337 18
132.0801 273.207 27
143.0618 126.264 13
146.0637 134.918 13
//
system version 2.2.6-SNAPSHOT