MassBank of North America

Spectrum FiehnHILIC001762 for Amlodipine

Rating: ★★★★★

Originally submitted to the Fiehn Lab HILIC Library

SPLASH:
splash10-052r-0191000000-b33b16f86dea1629eb5e
Submitter:
Megan Showalter

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.

Kingdom
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Organic compounds
- Superclass
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  Organoheterocyclic compounds
  - Class
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    Pyridines and derivatives
    - Subclass
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      Hydropyridines
      - Intermediate Parent 1
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        Dihydropyridines

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	HTIQEAQVCYTUBX-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C20H25ClN2O5
total exact mass Create New Query Add to Query	408.14519958
SMILES Create New Query Add to Query	O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C
InChI Create New Query Add to Query	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3

Mass Spectral Metadata

Name	Value
isotope Create New Query Add to Query	M + 0
collision energy spread Create New Query Add to Query	15 eV
scan number Create New Query Add to Query	455
retention time Create New Query Add to Query	4.26395
ionization mode Create New Query Add to Query	positive
collision energy Create New Query Add to Query	35 eV
instrument type Create New Query Add to Query	LC-ESI-QTOF
instrument Create New Query Add to Query	SCIEX TripleTOF 6600
author Create New Query Add to Query	Michael Sa and Megan Showalter
ms level Create New Query Add to Query	MS2
column Create New Query Add to Query	Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
spectral entropy Create New Query Add to Query	3.103985787322414
normalized entropy Create New Query Add to Query	0.605778221665779
precursor m/z Create New Query Add to Query	409.1523
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	2.1253210600829875 ppm
mass error Create New Query Add to Query	-8.695799999713927E-4 Da