Spectrum PM011506 for Calycosin

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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
284.07
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
C16H12O5
284.068473484
O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=C(O)C3

Mass Spectral Metadata

NameValue
PM011506
Tanaka K, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3COONH4
QIT
IT-TOF
4.5V
ESI
positive
Astragali radix
[M+H]+
MS2
1.0594782926538544
0.9643787017331664
285.0763
[M+H]+
0.5033178835891795 ppm
-1.43483999977434E-4 Da