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MassBank Record: CO000323

Oxybutynine; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: 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
//

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