Spectrum VF-NPL-LTQ006666 for Cearoin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
35
NP_C2_290_p1_B04_NEG_iTree_10.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.8758064275419887
0.797193365280633
242.98119233783922
M-H
350.19387855537593 ppm
-0.08509052616079771 Da