Spectrum CCMSLIB00005721887 for NCGC00180191-02!8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one [IIN-based on: CCMSLIB00000848547]

Rating: (*)★(*)★(*)★(*)★(*)☆

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/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3
C15H16O5
276.09977361200004
O=C1OC2=C(C=C1)C=CC(OC)=C2C(O)C(O)C(=C)C
DKEANOQWICTXTP-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Commercial
qTof
276.1
1
20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
0.9359421301722852
0.26117962434308156
575.19
[2M+Na]+
1.1870442809547443 ppm
6.827759999623595E-4 Da