Human Metabolome Database: Predicted GC-MS Spectrum - {4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid GC-MS (Non-derivatized)

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Spectrum Details

HMDB ID:	HMDB0135099
Compound Name:	{4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid
Derivative IUPAC Name:	Not Available
Derivative SMILES:	Not Available
Derivative InChIKey:	Not Available
Spectrum Type:	Predicted GC-MS Spectrum - {4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive
Splash Key:	splash10-0aba-1801293000-1f1737568aa250839997
Notes:	This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.

Spectrum View

Experimental Conditions

Ionization Mode:	Positive
Ionization Energy:	70 eV
Chromatography Type:	Gas Chromatography Column (GC)
Instrument Type:	Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:	0.0001 Da
Molecular Formula:	C30H26O13S
Molecular Weight (Monoisotopic Mass):	626.1094 Da

Notes

Predicted by CFMID-EI, energy0

Documentation

Document Description	Download	File Size
List of m/z values for the spectrum (TXT)	Download file	750 Bytes
Generated list of m/z values for the spectrum (TXT)	Download file	750 Bytes
mzML formatted file (MZML)	Download file	4.66 KB

References

Not Available

Predicted GC-MS Spectrum - {4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-7-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl}oxidanesulfonic acid GC-MS (Non-derivatized) - 70eV, Positive (HMDB0135099)