Spectrum CCMSLIB00000081694 for Asaraldehyde

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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
4460-86-0
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
C10H12O4
196.073558864
O=CC1=CC(OC)=C(OC)C=C1OC
IAJBQAYHSQIQRE-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
196.074
1
gnps_Asaraldehyde_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
2.2652317522024426
0.6952623182792587
197.062
[M+H]+
99.10010047596406 ppm
-0.019528863999994428 Da