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MassBank Record: CO000325

Oxybutynine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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