Spectrum PS125603 for alpha-Tocotrienol

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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
Vitamin
424.334
C29H44O2
424.334130648
OC=1C(=C(C=2OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)C)CCC2C1C)C)C
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
RZFHLOLGZPDCHJ-XZXLULOTSA-N

Mass Spectral Metadata

NameValue
PS125603
Copyright(C) 2008 Plant Science Center, RIKEN
Q
LOW-ENERGY CID
30
Q
CENTROID
Sawada Y, Matsuda F, and Hirai MY. 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
[M+H]+
MS2
positive
1.0963469004020834
0.6811986296159618
425.64
[M+H]+
699.8857062306215 ppm
0.2978993520000017 Da