MassBank Record: MSBNK-Univ_Connecticut-CO000064
ACCESSION: MSBNK-Univ_Connecticut-CO000064
RECORD_TITLE: Antipyrine; 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$NAME: Antipyrine
CH$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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 189.10290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-056r-9700000000-189e518b80900e1831f5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
51.0244 204.921 20
56.0505 2974.293 297
58.0658 645.244 64
65.0387 1486.596 149
68.0503 141.168 14
69.0574 199.89 20
77.0397 10000 999
78.0468 660.301 66
79.0553 1242.747 124
80.0508 144.84 14
81.046 495.042 49
82.0305 130.701 13
89.0395 263.937 26
90.0458 430.775 43
91.0553 1862.651 186
92.051 401.763 40
93.0592 352.92 35
94.0664 183.548 18
95.0525 2567.389 256
96.0628 142.563 14
98.0615 366.434 37
102.0481 521.851 52
103.0551 1135.145 113
104.0508 2983.107 298
105.0565 331.877 33
106.066 2427.102 242
115.0554 1826.295 182
116.0573 258.465 26
117.0612 1293.794 129
118.0662 1098.054 110
119.0646 230.077 23
120.0812 183.548 18
128.0515 544.987 54
129.058 478.516 48
130.0664 2340.801 234
131.0626 2390.746 239
132.069 867.793 87
133.0577 135.145 14
143.0742 197.723 20
144.0811 350.569 35
145.0764 1080.426 108
146.0724 272.31 27
147.092 197.943 20
//