Spectrum FiehnHILIC002379 for Trehalose-6-phosphate

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  • Originally submitted to the Fiehn Lab HILIC Library

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
LABSPYBHMPDTEL-LIZSDCNHSA-N
C12H23O14P
422.08254204599996
O=P(O)(O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
positive
1231
9.717716
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.5319740730267541
0.7872789366818844
423.0896
[M+H]+
2.1556804987393616 ppm
-9.12045999939437E-4 Da