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MassBank Record: CO000492

Thiothixene; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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

ACCESSION: CO000492
RECORD_TITLE: Thiothixene; LC-ESI-QTOF; MS2; CE:20 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$NAME: Thiothixene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H29N3O2S2
CH$EXACT_MASS: 443.17012
CH$SMILES: [H]c(c([H])4)c([H])c(S1)c(c([H])4)C(=C([H])C([H])([H])C([H])([H])N(C([H])([H])3)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])3)c(c([H])2)c1c([H])c([H])c2S(=O)(=O)N(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
CH$LINK: PUBCHEM CID:941651
CH$LINK: INCHIKEY GFBKORZTTCHDGY-UWVJOHFNSA-N
CH$LINK: COMPTOX DTXSID2091542

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 444.17806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0000900000-5428adb371bd4bdc7b36
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  98.0842 120.178 12
  335.1587 431.521 43
  344.0784 178.62 18
  444.1738 10000 999
//

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