Spectrum PT112560 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
424.7
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
positive
PT112560
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
1.9395705613346244
0.8827366038687046
425.34191
[M+H]+
0.4482229366963569 ppm
-1.9064800000023752E-4 Da