Spectrum PS044206 for Dihydrocapsaicin

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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
Capsaicin
307.214
C18H29NO3
307.21474378799996
O=C(NCC1=CC=C(O)C(OC)=C1)CCCCCCC(C)C
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
XJQPQKLURWNAAH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS044206
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
60
Q
CENTROID
[M+H]+
MS2
positive
1.6229601600321129
0.6768269567244695
308.44
[M+H]+
704.4683309558851 ppm
0.21728621200003317 Da