Spectrum PS040304 for Kaempferide

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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
300.063
C16H12O6
300.06338810399996
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
SQFSKOYWJBQGKQ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS040304
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
40
Q
CENTROID
[M+H]+
MS2
positive
1.9119428779263334
0.7694224159645798
301.3
[M+H]+
758.8512977101095 ppm
0.22864189600005602 Da