Spectrum PB000620 for Syringaldehyde

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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
Natural Product; Benzaldehyde
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
KCDXJAYRVLXPFO-UHFFFAOYSA-N
C9H10O4
182.0579088
O=CC1=CC(OC)=C(O)C(OC)=C1

Mass Spectral Metadata

NameValue
ESI
PB000620
2016.01.19 (Created 2008.01.02, modified 2013.06.04)
Boettcher C, Institute of Plant Biochemistry, Halle, Germany
CC BY-SA
182.05791
API QSTAR Pulsar i
LC-ESI-QTOF
MS2
25 eV
positive
1.7730951254996443
0.7135459698861991
[M+H]+
183.0658788
0.0 ppm
0.0 Da