Spectrum CO000205 for Folic acid

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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
InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
OVBPIULPVIDEAO-LBPRGKRZSA-N
C19H19N7O6
441.139681328
O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O

Mass Spectral Metadata

NameValue
CO000205
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
441.139681
Micromass Q-TOF II
LC-ESI-QTOF
MS2
50 eV
ESI
positive
1.9278257410957307
0.6953161590942254
442.14762
[M+H]+
0.07085416399457962 ppm
-3.1327999977293075E-5 Da