Spectrum VF-NPL-QEHF011421 for Cearoin

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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/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3
C14H12O4
244.073558864
O=C(C=1C=CC=CC1)C=2C=C(O)C(OC)=CC2O
NFJVELXCUBWAFL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C2_290_p1_B04_POS_QEHF_2306.raw
14
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.492404759829316
0.6636158760004931
262.1073913574219
[M+NH4]+
18.112829835010487 ppm
-0.00474750657815548 Da