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MassBank Record: CO000496

Thonizide; LC-ESI-QTOF; MS2; CE:10 eV; [M]+

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

ACCESSION: CO000496
RECORD_TITLE: Thonizide; LC-ESI-QTOF; MS2; CE:10 eV; [M]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2013.06.04)
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$NAME: Thonizide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C32H55N4O+
CH$EXACT_MASS: 511.43759
CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2
CH$IUPAC: InChI=1S/C32H55N4O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36(2,3)28-26-35(32-33-24-19-25-34-32)29-30-20-22-31(37-4)23-21-30/h19-25H,5-18,26-29H2,1-4H3/q+1
CH$LINK: PUBCHEM CID:5456
CH$LINK: INCHIKEY IOYZYMQFUSNATM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8048232

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 511.43759
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-03di-0000090000-876450f6a1ff11da7427
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  242.1293 584.585 58
  243.133 485.254 48
  512.4399 10000 999
//

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