MassBank Record: MSBNK-Univ_Connecticut-CO000063
ACCESSION: MSBNK-Univ_Connecticut-CO000063
RECORD_TITLE: Antipyrine; LC-ESI-QTOF; MS2; CE:30 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 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 189.10290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0pea-4900000000-56c25ac15fc6499fff0a
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
55.018 230.103 23
55.045 195.186 19
56.0501 5400.513 540
58.0652 3074.454 307
65.0383 2253.53 225
68.0499 320.154 32
69.0576 783.697 78
70.0654 130.359 13
77.039 9499.358 949
78.0463 417.458 42
79.0549 1775.353 177
80.0497 153.402 15
81.0454 1328.626 133
82.0297 114.121 11
83.0594 119.512 12
90.0456 191.849 19
91.0549 2848.524 285
92.0507 879.332 88
93.0332 238.768 24
93.0598 663.671 66
94.066 623.492 62
95.0539 3872.272 387
96.0425 132.028 13
96.0685 1716.303 171
98.0607 1617.458 162
102.0472 292.234 29
103.0549 2257.381 226
104.0499 8953.787 894
105.0329 304.493 30
105.0624 1375.481 137
106.0654 10000 999
107.0633 346.919 35
111.0526 152.182 15
113.0709 106.804 11
115.0545 2905.006 290
116.0569 339.089 34
117.0649 5325.417 532
118.0656 3743.902 374
119.0684 453.787 45
120.081 1916.56 191
121.0754 136.072 14
127.0539 129.076 13
128.0517 630.873 63
129.0574 1697.047 170
130.0652 6143.132 614
131.0668 6456.996 645
132.037 112.965 11
132.0721 3599.487 360
133.0551 1209.884 121
134.0487 345.507 35
134.0969 372.401 37
143.0733 729.14 73
144.0809 2455.712 245
145.0745 4078.947 407
146.0843 2872.272 287
147.0916 3915.918 391
148.0733 129.012 13
149.0715 276.187 28
156.0565 161.361 16
157.0518 576.187 58
158.0557 154.557 15
159.0553 361.938 36
159.0921 311.938 31
160.0993 153.273 15
161.1074 393.453 39
172.0768 298.973 30
173.0712 634.018 63
174.0783 1295.25 129
189.1026 1906.29 190
//
system version 2.2.6-SNAPSHOT