Dataset

Alantrypinone; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000408 contains the MS2 mass spectrum of Alantrypinone with the InChIkey COXWNIZQNAMTQL-NQERJWCQSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21+/m1/s1
SMILES C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2
InChI Key COXWNIZQNAMTQL-NQERJWCQSA-N
Molecular Formula C21H16N4O3
Exact Mass 372.122 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-AC000408
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1'R,3R,12'R)-12'-methylspiro[1H-indole-3,16'-2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene]-2,3',14'-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    10666980 PubChem
    16379328 PubChem: Thomson Pharma
    SIRVAQ CCDC
    ZINC000013309808 ZINC
    DTXSID70891846 EPA CompTox Dashboard
    J1.571.205H Nikkaji
    15699663 PubChem: Thomson Pharma
    70010939 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.