MassBank of North America

Spectrum EMBL-MCF_spec73109 for INDOLE-3-ETHANOL

Rating: ★★★★★

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

SPLASH:
splash10-03di-0900000000-b3355e1e715be93d916b
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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Organic compounds
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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	161.08406397
pubchem Create New Query Add to Query	10685
InChI Create New Query Add to Query	InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2
InChIKey Create New Query Add to Query	MBBOMCVGYCRMEA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C10H11NO
total exact mass Create New Query Add to Query	161.084063972
SMILES Create New Query Add to Query	OCCC1=CNC=2C=CC=CC21

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_5_D.mzML
standard Create New Query Add to Query	648: INDOLE-3-ETHANOL
retention time Create New Query Add to Query	1.0195257
curatr spec id Create New Query Add to Query	spec73109
scan number Create New Query Add to Query	473
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	1.6228565842738472
normalized entropy Create New Query Add to Query	0.4870219037631994
precursor m/z Create New Query Add to Query	160.075708444276
mass accuracy Create New Query Add to Query	6.743857231730514 ppm
mass error Create New Query Add to Query	-0.001079527724016316 Da