Spectrum VF-NPL-QEHF011657 for SINAPIC ACID

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C11H12O5
224.06847348399998
O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1
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+
PCMORTLOPMLEFB-ONEGZZNKSA-N

Mass Spectral Metadata

NameValue
45HCD
NP_C2_53_p10_H05_POS_QEHF_1966.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.476176549153274
0.7548881450147628
242.102294921875
[M+NH4]+
19.655171490679866 ppm
-0.004758562124976606 Da