Dataset

Neoxaline; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000788 contains the MS2 mass spectrum of Neoxaline with the InChIkey HHLNXXASUKFCCX-FUNOPTADSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
SMILES C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
InChI Key HHLNXXASUKFCCX-FUNOPTADSA-N
Molecular Formula C23H25N5O4
Exact Mass 435.191 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-AAFC-AC000788
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1S,9R,11S,14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD119983 ProbesDrugs
    70109172 NMRShiftDB
    72546916 PubChem
    The data in this table is sourced from UniChem at EBI.