Spectrum CCMSLIB00000078881 for Swertisin

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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
6991-10-2
InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1
C22H22O10
446.12129690399996
O=C1C=C(OC=2C=C(OC)C(=C(O)C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4
ABRULANJVVJLFI-DGHBBABESA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
446.121
1
f.rsilva/gnps_swertisin_pos_MSMS_447.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
2.1773791017166384
0.6851297108074001
447.13
[M+H]+
1.639558965028356 ppm
7.330960000331288E-4 Da