Spectrum CCMSLIB00000078889 for Sinapinic acid

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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
530-59-6
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
C11H12O5
224.06847348399998
O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1
PCMORTLOPMLEFB-ONEGZZNKSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Commercial
qTof
224.068
-1
f.rsilva/gnps_sinapinic_acid_neg_MSMS_223.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
negative
1.794093399640777
0.6093158704714194
223.08
[M-H]-
84.28597812453941 ppm
0.01880251600002225 Da