Spectrum FiehnHILIC000915 for 2-Chloroadenosine

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
ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O
BIXYYZIIJIXVFW-UUOKFMHZSA-N
C10H12ClN5O4
301.057781544
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

Mass Spectral Metadata

NameValue
M + 0
2.692133
negative
HCD (NCE 20-30-40%)
440
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)
1.440312126996068
0.5083669854999417
300.0503
[M-H]-
0.685031809796645 ppm
-2.055440000390263E-4 Da