Spectrum VF-NPL-LTQ000037 for D-(-)-quinic acid

Rating: (*)★(*)★(*)★(*)☆( )☆
  • Originally submitted to the Vaniya/Fiehn Natural Products 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
InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
C7H12O6
192.06338810399998
O=C(O)C1(O)CC(O)C(O)C(O)C1
AAWZDTNXLSGCEK-LNVDRNJUSA-N

Mass Spectral Metadata

NameValue
35
120_115_POS_iTree_02.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6830946309483337
0.9854972365270377
230.89941769554503
M-H
172556.9773592104 ppm
39.84330559154503 Da