Spectrum MetaboBASE0550 for Tectochrysin

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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
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
IRZVHDLBAYNPCT-UHFFFAOYSA-N
C16H12O4
268.073558864
O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC=CC3

Mass Spectral Metadata

NameValue
LC-ESI-TOF
License CC-BY-NC-SA 4.0 International
Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
impact HD
ESI
negative
MS2
5
Nitrogen
20
0.014
2013-11-24 00:30:19+01:00
Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
1133.4
C:\Data\Confirmed Standards\Confirmed stds MSMS 22Nov13\Tectochrysin (vial 290) MSMS.d
1.6965105321555283
0.7721152173767661
267.0638
[M-H]-
9.296894599721014 ppm
-0.0024828640000009727 Da