Spectrum CCMSLIB00005721291 for NCGC00380119-01!3-(5,6-dihydroxyheptyl)-4-methyl-2H-furan-5-one [IIN-based on: CCMSLIB00000845434]

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C12H20O4/c1-8-10(7-16-12(8)15)5-3-4-6-11(14)9(2)13/h9,11,13-14H,3-7H2,1-2H3
C12H20O4
228.13615912
O=C1OCC(=C1C)CCCCC(O)C(O)C
HNNQILZBIHECCU-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
228.137
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.484748566269575
0.968732017667852
229.144
[M+H]+
0.5634884613905403 ppm
-1.2911999999687396E-4 Da