Spectrum CCMSLIB00000078508 for Riboflavin (Vitamin B2)

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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
83-88-5
C17H20N4O6
376.13828435999994
O=C1N=C2C(=NC=3C=C(C(=CC3N2CC(O)C(O)C(O)CO)C)C)C(=O)N1
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
AUNGANRZJHBGPY-SCRDCRAPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
376.138
1
Plate8_21_40_GC10_01_15763.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
3.360880300515227
0.6811020477684248
377.146
[M+H]+
0.6744337734683933 ppm
-2.5435999992851066E-4 Da