MassBank Record: MSBNK-Univ_Connecticut-CO000062
ACCESSION: MSBNK-Univ_Connecticut-CO000062
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 189.10290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0900000000-478b62fc9b49f02d00a5
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.05 320.585 32
58.0651 447.948 45
77.039 103.98 10
91.0548 175 17
96.0672 391.604 39
98.0608 112.251 11
104.05 750.622 75
105.0579 122.575 12
106.0657 409.701 41
117.0661 286.94 29
118.0656 418.843 42
120.0811 370.398 37
130.0653 528.98 53
131.0722 882.463 88
132.0796 383.458 38
133.0673 195.958 20
144.0809 722.015 72
145.0683 424.876 42
146.0858 917.91 92
147.0916 1078.98 108
161.1075 625.622 62
172.0765 190.112 19
174.0791 633.085 63
189.1003 10000 999
//