Spectrum CCMSLIB00000081300 for Techtochrysin

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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
520-28-5
InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
C16H12O4
268.073558864
O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC=CC3
IRZVHDLBAYNPCT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
268.074
1
f.rsilva/q_tof_25_05/gnps_Techtochrysin_pos_MplusH.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
3.0178776910495153
0.7714365909561485
269.073
[M+H]+
31.697212280783173 ppm
-0.00852886400002717 Da