Spectrum VF-NPL-LTQ006094 for ONONETIN

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/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
C15H14O4
258.089208928
O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2
XHBZOAYMBBUURD-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_179_p8_B04_NEG_iTree_15.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.0305865383638413
0.9380802936523323
257.060158177426
M-H
84.70682788188319 ppm
-0.021774750574024893 Da