Dataset

Folic acid; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00986 contains the MS2 mass spectrum of Folic acid with the InChIkey OVBPIULPVIDEAO-LBPRGKRZSA-N.

Chemical Information

molecular Image
InChI 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
SMILES C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI Key OVBPIULPVIDEAO-LBPRGKRZSA-N
Molecular Formula C19H19N7O6
Exact Mass 441.140 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00986
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00158 drugbank
    CHEBI:27470 chebi
    FA rcsb_pdb
    FOL rcsb_pdb
    CHEMBL1622 chembl
    20791897 surechembl
    29349485 surechembl
    29352811 surechembl
    29677832 surechembl
    3876 surechembl
    3878 surechembl
    403054 surechembl
    913145 surechembl
    135398658 pubchem
    6037 pubchem
    935E97BOY8 fdasrs
    FOL pdbe
    PD001427 probes_and_drugs
    FOLCAH CCDC
    10763 brenda
    108872 brenda
    12672 brenda
    12830 brenda
    1322 brenda
    142288 brenda
    150199 brenda
    170829 brenda
    179169 brenda
    179170 brenda
    19682 brenda
    218797 brenda
    229457 brenda
    229458 brenda
    2840 brenda
    30367 brenda
    46495 brenda
    49991 brenda
    96506 brenda
    96507 brenda
    98564 brenda
    98605 brenda
    HMDB0000121 hmdb
    DTXSID0022519 comptox
    NCT00000395 clinicaltrials
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    Molport-003-665-625 molport
    Molport-004-285-551 molport
    Molport-008-266-632 molport
    Molport-044-561-726 molport
    1231 drugcentral
    50237629 bindingdb
    50367343 bindingdb
    The data in this table is sourced from UniChem at EBI.