MassBank Record: MSBNK-Univ_Connecticut-CO000323
ACCESSION: MSBNK-Univ_Connecticut-CO000323
RECORD_TITLE: Oxybutynine; 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$NAME: Oxybutynine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H31NO3
CH$EXACT_MASS: 357.23039
CH$SMILES: [H]C([H])([H])C([H])([H])N(C([H])([H])C#CC([H])([H])OC(=O)C(O[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1)C([H])([H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
CH$LINK: PUBCHEM
CID:4634
CH$LINK: INCHIKEY
XIQVNETUBQGFHX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0023406
AC$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 358.23833
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0596-8900000000-c19752bfc85d658650c9
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
54.0339 995.502 99
55.0544 419.54 42
56.0499 466.017 47
58.0648 947.776 95
67.0532 332.834 33
68.0491 1225.762 122
69.0337 1409.295 141
69.0697 282.609 28
70.0653 323.213 32
71.0493 104.523 10
72.0808 5619.69 561
73.0885 1065.467 106
77.0389 272.864 27
79.0548 1259.37 126
80.0501 335.207 33
81.0651 999.375 100
82.0659 1349.325 135
83.0856 473.013 47
84.0812 296.602 30
86.0968 293.353 29
91.0549 1196.277 120
94.0656 1539.23 154
95.0745 671.914 67
96.0812 1575.462 157
97.0289 3886.807 388
105.0338 4821.339 482
105.0715 194.653 19
107.0495 2612.444 261
108.0812 755.372 75
109.0886 728.636 73
113.0252 101.224 10
117.0695 169.54 17
121.0633 114.868 11
122.0969 511.869 51
124.1123 1739.13 174
125.1204 253.373 25
128.0621 153.173 15
129.07 1577.961 158
141.071 122.139 12
142.1227 10000 999
143.0848 383.058 38
157.0646 282.109 28
171.117 1394.303 139
173.0587 184.283 18
181.0999 156.922 16
183.1022 128.686 13
185.0591 163.543 16
187.0748 155.172 16
189.1272 2305.097 230
199.1113 733.633 73
203.0704 126.437 13
340.2301 161.669 16
358.2371 508.996 51
//