MassBank of North America

Spectrum EMBL-MCF_spec81356 for N-ACETYLSEROTONIN

Rating: ★★★★★

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

SPLASH:
splash10-066r-2690000000-a9d0e8512707db9f3243
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.

Kingdom
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Organic compounds
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  Organoheterocyclic compounds
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    Indoles and derivatives
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      Hydroxyindoles

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	218.10552769
pubchem Create New Query Add to Query	903
InChI Create New Query Add to Query	InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
InChIKey Create New Query Add to Query	MVAWJSIDNICKHF-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C12H14N2O2
total exact mass Create New Query Add to Query	218.105527688
SMILES Create New Query Add to Query	OC=1C=CC=2NC=C(C2C1)CCN=C(O)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_6_A.mzML
standard Create New Query Add to Query	708: N-ACETYLSEROTONIN
retention time Create New Query Add to Query	1.1561704
curatr spec id Create New Query Add to Query	spec81356
scan number Create New Query Add to Query	514
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	2.149511535313151
normalized entropy Create New Query Add to Query	0.5909170095024868
precursor m/z Create New Query Add to Query	217.097697685331
mass accuracy Create New Query Add to Query	2.551858793981346 ppm
mass error Create New Query Add to Query	-5.540026689914157E-4 Da