Spectrum PT202020 for D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae

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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
342.31
C12H22O11
342.116211524
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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
HDTRYLNUVZCQOY-LIZSDCNHSA-N

Mass Spectral Metadata

NameValue
PT202020
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
35.0 V
[M-H]-
MS2
negative
2.1731910985027723
0.9062910808304959
341.10841
[M-H]-
1.5406363038983593 ppm
-5.255240000110462E-4 Da