Spectrum CCMSLIB00005721253 for NCGC00180394-02!(2S)-2-[(1S)-1-hydroxypentyl]-4-methoxy-2,3-dihydropyran-6-one [IIN-based: Match]

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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/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3/t9-,10-/m0/s1
C11H18O4
214.120509056
O=C1OC(CC(OC)=C1)C(O)CCCC
YFIMUDXPJZVJJO-UWVGGRQHSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
214.12
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
2.9843012578220836
0.7516578938781615
232.154
[M+NH4]+
21.92103517493886 ppm
-0.005089056000002756 Da