Spectrum PS040102 for Isorhamnetin

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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
316.058
C16H12O7
316.058302724
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC)C3
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
IZQSVPBOUDKVDZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS040102
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
20
[M+H]+
Q
CENTROID
MS2
positive
0.5694445484379016
0.8215348260926157
317.26
[M+H]+
610.6262245477028 ppm
0.19372727600000417 Da