Spectrum FiehnHILIC001488 for Riboflavin

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
AUNGANRZJHBGPY-SCRDCRAPSA-N
C17H20N4O6
376.13828435999994
O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1

Mass Spectral Metadata

NameValue
375.1314
M + 0
1008
negative
HCD (NCE 20-30-40%)
6.059117
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)
1.0806483466239545
0.3064486285733876
[M-H]-
1.0440075131863444 ppm
3.9164000003211186E-4 Da