Spectrum PS064101 for Phytol,mixture of isomers

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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
296.307
C20H40O
296.3079159
OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
BOTWFXYSPFMFNR-PYDDKJGSSA-N

Mass Spectral Metadata

NameValue
PS064101
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
10
Q
CENTROID
[M+H]+
MS2
positive
1.2313268633647152
0.7650663960702074
297.29
[M+H]+
87.07289178913378 ppm
-0.02588589999999158 Da