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MassBank Record: CO000100

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

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

ACCESSION: CO000100
RECORD_TITLE: Buspirone; 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$NAME: Buspirone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-4900000000-460409b07d20201af414
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0538 162.216 16
  56.0481 116.294 12
  67.053 632.745 63
  72.0804 301.961 30
  78.0346 213.922 21
  79.0291 293.137 29
  79.0542 282.941 28
  80.0495 1100.392 110
  81.0433 299.216 30
  81.0699 1714.902 171
  84.0805 133.667 13
  95.0602 1484.706 148
  95.086 1914.314 191
  96.0536 555.686 56
  97.0388 518.824 52
  98.096 919.216 92
  105.0457 107.745 11
  106.039 285.882 29
  107.0837 175.176 18
  108.0556 190.745 19
  109.0645 2494.118 249
  109.101 1413.725 141
  110.0956 115.902 12
  120.0547 269.02 27
  122.0704 10000 999
  123.0799 1033.922 103
  124.1126 164.275 16
  126.0904 240.196 24
  131.0609 104.471 10
  133.0632 535.49 53
  140.1063 735.098 73
  148.0859 2200 220
  150.0997 701.569 70
  152.106 1143.529 114
  168.0999 483.137 48
  180.0984 200.784 20
  222.1474 101.02 10
//

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