Spectrum MSJ00167 for alpha-Tocopherol

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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
Natural product; fat-soluble vitamin
InChI=1S/C29H50O2/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/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
GVJHHUAWPYXKBD-IEOSBIPESA-N
C29H50O2
430.38108084
OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C

Mass Spectral Metadata

NameValue
MSJ00167
2020.03.05
Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
CC BY
Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
430.38107
Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
LC-ESI-QTOF
MS2
20 V
Ar
ESI
Acquity 1.7 micrometer BEH UPLC C18 column (Waters Corporation).
MeOH as a mobile phase at a flow rate of 0.4 mL/min.
[M+H]+
positive
1.678976375662148
0.6199945536381799
431.3884
[M+H]+
1.5087100162906646 ppm
-6.508399999916037E-4 Da