Spectrum VF-NPL-LTQ006557 for Caffeic 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
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
C9H8O4
180.042258736
O=C(O)C=CC1=CC=C(O)C(O)=C1
QAIPRVGONGVQAS-DUXPYHPUSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_195_p6_D04_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
181.03813934326172
M-H
11064.832054330649 ppm
2.003156607261701 Da