Spectrum PM014607 for Bergapten

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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
216.04
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
BGEBZHIAGXMEMV-UHFFFAOYSA-N
C12H8O4
216.042258736
O=C1OC=2C=C3OC=CC3=C(OC)C2C=C1

Mass Spectral Metadata

NameValue
PM014607
LCQ
Kang J, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
13->37%
ESI
positive
Saposhnikovia divaricata
[M+H]+
MS2
0.6365141682948128
0.9182958340544894
217
[M+H]+
231.46882949312538 ppm
-0.05022873600000821 Da