Spectrum CCMSLIB00005464551 for TREHALOSE

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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
6138-23-4
InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
C12H22O11
342.116211524
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
HDTRYLNUVZCQOY-LIZSDCNHSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
342.116
1
MSV000084496/peak/mzXML/GNPS00007_A11_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.7923406523531278
0.24040651420763828
365.105
[M+Na]+
2.6883334930954796 ppm
-9.815239999966252E-4 Da