MassBank Record: MSBNK-Univ_Connecticut-CO000325
ACCESSION: MSBNK-Univ_Connecticut-CO000325
RECORD_TITLE: Oxybutynine; 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$NAME: Oxybutynine
CH$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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 358.23833
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0adl-9300000000-79de4e5ce2d791c91567
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
51.023 119.908 12
54.0346 472.351 47
55.0543 475.367 47
58.065 4966.821 496
65.0372 118.279 12
67.0531 528.051 53
68.0491 1147.195 115
69.0337 917.354 92
69.0697 330.183 33
72.0807 10000 999
73.0892 382.867 38
74.0966 580.133 58
77.0389 2652.323 265
79.0546 5549.97 554
80.0499 957.973 96
81.0614 869.093 87
82.0657 199.558 20
83.0862 299.216 30
86.0964 373.618 37
91.0548 4208.727 420
93.0683 177.619 18
94.0656 1373.618 137
95.0495 882.767 88
96.0816 174.744 17
97.029 364.569 36
103.0541 297.406 30
105.0342 4574.703 457
105.0714 172.874 17
107.0495 2793.083 279
108.0813 735.773 74
115.0549 516.187 52
117.0698 749.648 75
121.063 116.75 12
127.0541 230.243 23
128.0621 1152.825 115
129.0699 2515.584 251
141.0701 207.32 21
142.1229 1507.34 151
143.0856 376.433 38
145.0642 304.846 30
157.0653 166.197 17
165.0709 195.998 20
166.0768 115.363 12
171.1158 104.444 10
//