MassBank of North America

Spectrum EMBL-MCF_spec69204 for MELATONIN

Rating: ★★★★★

Originally submitted to the EMBL - Metabolomics Core Facility Spectral Library as EMBL-MCF

SPLASH:
splash10-014i-0190000000-b9c014b650907c8dfea0
Submitter:
Prasad Phapale

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.

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  Organoheterocyclic compounds
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    Indoles and derivatives
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      Indoles

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	232.12117775
pubchem Create New Query Add to Query	896
InChI Create New Query Add to Query	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKey Create New Query Add to Query	DRLFMBDRBRZALE-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C13H16N2O2
total exact mass Create New Query Add to Query	232.121177752
SMILES Create New Query Add to Query	OC(=NCCC1=CNC=2C=CC(OC)=CC21)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_B.mzML
standard Create New Query Add to Query	619: MELATONIN
retention time Create New Query Add to Query	1.010646
curatr spec id Create New Query Add to Query	spec69204
scan number Create New Query Add to Query	466
collision energy Create New Query Add to Query	35.0 eV
column Create New Query Add to Query	Luna Amino (150x 2 mm; 3uM)
method id Create New Query Add to Query	HILIC_BA2
mobile phase Create New Query Add to Query	7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
normalized collion energy Create New Query Add to Query	35.0
instrument Create New Query Add to Query	Thermo Q-Exactive Plus
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
author Create New Query Add to Query	Prasad Phapale
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	1.3245746692423002
normalized entropy Create New Query Add to Query	0.3975070153100103
precursor m/z Create New Query Add to Query	231.113567089172
mass accuracy Create New Query Add to Query	1.448044925379666 ppm
mass error Create New Query Add to Query	-3.3466282800986846E-4 Da