Spectrum PM002022 for Tanshinone I

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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
276.08
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
AIGAZQPHXLWMOJ-UHFFFAOYSA-N
C18H12O3
276.078644244
O=C1C(=O)C2=C(OC=C2C)C=3C=CC4=C(C=CC=C4C)C13

Mass Spectral Metadata

NameValue
PM002022
Yang M, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
CH3CN/H2O/HCOOH
QIT
LCQ
45%
ESI
positive
Salvia miltiorrhiza
[M+H]+
MS2
0.7499421289015804
0.41855067143843727
277
[M+H]+
312.68680144395256 ppm
-0.08661424399997486 Da