Spectrum FiehnHILIC001479 for Quinic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
AAWZDTNXLSGCEK-LNVDRNJUSA-N
C7H12O6
192.06338810399998
O=C(O)C1(O)CC(O)C(O)C(O)C1
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

Mass Spectral Metadata

NameValue
M + 0
negative
HCD (NCE 20-30-40%)
1681
9.546066
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.131922995076303
0.34741849477660863
191.0555
[M-H]-
3.2038020365717075 ppm
-6.121039999982258E-4 Da