Spectrum VF-NPL-LTQ006572 for COUMARIN

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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/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
C9H6O2
146.036779432
O=C1OC=2C=CC=CC2C=C1
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C2_1_p9_A07_iTree_POS_24.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.9668645765780611
0.6974453649201882
147.10610998100913
M-H
14116.385439579608 ppm
2.0766065490091137 Da