Spectrum CCMSLIB00005721568 for NCGC00180833-02!2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one [IIN-based on: CCMSLIB00000846302]

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/C16H18O3/c1-6-16(3,4)13-14(17)12-10(2)8-7-9-11(12)19-15(13)18-5/h6-9H,1H2,2-5H3
C16H18O3
258.125594436
O=C1C=2C(OC(OC)=C1C(C=C)(C)C)=CC=CC2C
WAPMVTHIMHEOAB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
258.126
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
1.0938742528601115
0.9956872539503974
281.115
[M+Na]+
1.2963947138499379 ppm
-3.644359999839253E-4 Da