Spectrum FiehnLib001093 for myo-inositol

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
892
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
CDAISMWEOUEBRE-UHFFFAOYSA-N
C6H12O6
180.06338810399998
OC1C(O)C(O)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
050906aylsa07
729867
6 TMS
612.301
MS1
Leco Pegasus IV
GC-EI-TOF
250C
230C
-70 eV
80-500 Da
Restek Corporation Rtx-5Sil MS (30 m length x 0.25 mm internal diameter with 0.25 µm film made of 95% dimethyl/5%diphenylpolysiloxane)
10m
helium
50-330°C
1 mL min-1
0.5 µL
25 splitless time into a multi-baffled glass liner
50°C ramped to 250°C by 12°C s-1
50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min.
1800 V
positive
3.6083010646684657
0.6856381309079715