Dataset

Folic acid; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00977 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-BML00977
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Maintainer
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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
    56310593 PubChem: Drugs of the Future
    C00504 KEGG Ligand
    DB00158 DrugBank
    CHEMBL1622 ChEMBL
    SAM002264616 NIH Clinical Collection
    27470 ChEBI
    FOL PDBe
    FOLIC ACID DailyMed
    50367343 BindingDB
    50237629 BindingDB
    FOLIC ACID rxnorm
    FOLACIN rxnorm
    FOLATE rxnorm
    FOLACIN clinicaltrials
    FOLIC ACID clinicaltrials
    FOLVITE clinicaltrials
    HY-16637 MedChemExpress
    229458 Brenda
    DTXSID0022519 EPA CompTox Dashboard
    1231 DrugCentral
    4562 Guide to Pharmacology
    4563 Guide to Pharmacology
    J1.392G Nikkaji
    FOLCAH CCDC
    229457 Brenda
    14857129 PubChem: Thomson Pharma
    135398658 PubChem
    935E97BOY8 FDA SRS
    PD001427 ProbesDrugs
    LSM-5355 LINCS
    33609-88-0 ACToR
    16028504 PubChem: Thomson Pharma
    14930521 PubChem: Thomson Pharma
    16077361 PubChem: Thomson Pharma
    49755686 PubChem: Thomson Pharma
    PA449692 PharmGKB
    36758208 eMolecules
    474902 eMolecules
    5748014 eMolecules
    884420 eMolecules
    MCULE-1208976029 Mcule
    6037 PubChem
    SCHEMBL3876 SureChEMBL
    20096834 NMRShiftDB
    10763 Brenda
    96507 Brenda
    98564 Brenda
    12830 Brenda
    98605 Brenda
    96506 Brenda
    2840 Brenda
    142288 Brenda
    150199 Brenda
    49991 Brenda
    108872 Brenda
    170829 Brenda
    12672 Brenda
    1322 Brenda
    19682 Brenda
    HMDB0000121 Human Metabolome Database
    CB5100903 ChemicalBook
    folic acid DailyMed
    218797 Brenda
    ZINC000008577218 ZINC
    MTBLC27470 Metabolights
    30367 Brenda
    46495 Brenda
    The data in this table is sourced from UniChem at EBI.