Spectrum CCMSLIB00000081304 for 3-O-Acetylpinobanksin

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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
52117-69-8
InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1
C17H14O6
314.079038168
O=C(OC1C(=O)C=2C(O)=CC(O)=CC2OC1C=3C=CC=CC3)C
BJYHZSNSMVEQEH-SJORKVTESA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Lysate
qTof
314.079
-1
f.rsilva/q_tof_25_05/gnps_3_O_Acetylpinobanksin_neg.mgf;
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
1.3495973317672771
0.3930117532192787
313.066
[M-H]-
18.405601374938787 ppm
-0.005762168000046586 Da