Spectrum PS001207 for L-Iditol

Rating: (*)★(*)★(*)★( )☆( )☆

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
182.079
C6H14O6
182.07903816799998
OCC(O)C(O)C(O)C(O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
FBPFZTCFMRRESA-UNTFVMJOSA-N

Mass Spectral Metadata

NameValue
PS001207
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
10
Q
CENTROID
[M-H]-
MS2
negative
0.21190050018990159
0.30570780078586185
181.17
[M-H]-
542.2411657558937 ppm
0.09823783199999525 Da