ACCESSION: MSBNK-Univ_Connecticut-CO000098
RECORD_TITLE: Buspirone; 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$NAME: Buspirone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-0922000000-80c9aa9ae15b661116ad
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  98.0965 177.472 18
  109.0643 125.623 13
  109.1025 165.95 17
  122.0712 10000 999
  123.0813 112.64 11
  140.108 136.199 14
  148.0865 1143.594 114
  150.1024 1522.786 152
  152.1067 999.14 100
  168.1018 638.091 64
  180.1017 796.819 80
  198.1128 142.046 14
  222.1479 1827.171 183
  265.1893 1840.929 184
  291.2047 125.537 13
  343.2122 191.316 19
  386.2549 5054.17 505
//