MassBank Record: MSBNK-Univ_Connecticut-CO000065
ACCESSION: MSBNK-Univ_Connecticut-CO000065
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 189.10290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9300000000-3975b66276ed6889196d
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0243 646.923 65
54.0344 112.731 11
56.0503 2167.692 217
58.0655 228.308 23
63.0234 105.5 11
65.0384 1403.846 140
66.0401 149.423 15
67.0187 102.346 10
68.0495 101.5 10
76.0312 115.423 12
77.0392 10000 999
78.0457 739.231 74
79.0542 564.615 56
80.0507 113.692 11
81.0456 210.654 21
82.0292 153.769 15
89.0396 653.077 65
90.0448 512.308 51
91.0547 1522.692 152
92.0508 255.308 26
93.0583 239.154 24
95.0508 2043.846 204
101.0393 106.962 11
102.0468 530.769 53
103.0543 713.846 71
104.0502 1709.615 171
105.0489 155.5 16
106.0646 516.923 52
115.0547 1266.538 127
116.0546 163.192 16
117.0588 545.769 55
118.0656 592.308 59
119.0572 140.115 14
128.0509 410.385 41
129.0553 121.615 12
130.0654 1000 100
131.0611 1132.692 113
132.0667 199.769 20
145.0754 252.923 25
//