Spectrum PM014505 for Danshenxinkun A

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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
296.1
InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3
GRGPQNRHXNRJFL-UHFFFAOYSA-N
C18H16O4
296.104858992
O=C1C(=O)C(=C(O)C=2C=CC3=C(C=CC=C3C)C12)C(C)CO

Mass Spectral Metadata

NameValue
PM014505
Zhu Z, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/HCOOH
QIT
LCQ
20->50%
ESI
positive
Salvia miltiorrhizae
[M+H]+
MS2
1.3474525848639427
0.7520276063865128
297
[M+H]+
379.89559595961043 ppm
-0.11282899200000429 Da