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MassBank Record: CO000099

Buspirone; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: CO000099
RECORD_TITLE: Buspirone; LC-ESI-QTOF; MS2; CE:40 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$NAME: Buspirone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H31N5O2
CH$EXACT_MASS: 385.24778
CH$SMILES: [H]c(c([H])4)c([H])nc(n4)N(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(C(=O)3)C(=O)C([H])([H])C(C([H])([H])3)(C([H])([H])2)C([H])([H])C([H])([H])C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
CH$LINK: PUBCHEM CID:2477
CH$LINK: INCHIKEY QWCRAEMEVRGPNT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022707

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 386.25572
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-1900000000-fafa91d49f01314afdf1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.0533 118.042 12
  72.0808 141.449 14
  80.0499 289.73 29
  81.0702 394.445 39
  95.0601 504.536 50
  95.0863 588.42 59
  96.0536 143.689 14
  98.0971 666.032 67
  109.0651 827.64 83
  109.1018 929.779 93
  122.0712 10000 999
  123.0807 601.299 60
  124.1126 151.529 15
  126.0899 106.081 11
  133.0648 148.057 15
  140.1065 653.489 65
  148.0867 2136.857 213
  150.1017 1214.022 121
  152.107 1967.746 197
  168.1022 1106.843 111
  180.1011 704.782 70
  198.1118 136.185 14
  222.1486 873.894 87
  265.1897 496.584 50
//

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