MassBank of North America

Spectrum EMBL-MCF_spec34892 for ALLANTOIN

Rating: ★★★★★

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

SPLASH:
splash10-01ot-7900000000-c36866a0978fc5a6a582
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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    Azoles
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      Imidazoles

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	158.04399005
pubchem Create New Query Add to Query	204
InChI Create New Query Add to Query	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
InChIKey Create New Query Add to Query	POJWUDADGALRAB-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H6N4O3
total exact mass Create New Query Add to Query	158.043990052
SMILES Create New Query Add to Query	N=C(O)NC1N=C(O)N=C1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_B.mzML
standard Create New Query Add to Query	343: ALLANTOIN
retention time Create New Query Add to Query	2.310621
curatr spec id Create New Query Add to Query	spec34892
scan number Create New Query Add to Query	1018
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	1.5586215733261761
normalized entropy Create New Query Add to Query	0.5392460568673219
precursor m/z Create New Query Add to Query	157.035613839087
mass accuracy Create New Query Add to Query	7.006136290391904 ppm
mass error Create New Query Add to Query	-0.0011002129130019966 Da