MassBank of North America

Spectrum SM868004 for Creatinine

Rating: ★★★★★

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-03di-1900000000-aee223895a050c685c6e
Submitter:
CASMI Team

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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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
InChIKey Create New Query Add to Query	DDRJAANPRJIHGJ-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H7N3O
total exact mass Create New Query Add to Query	113.058911844
SMILES Create New Query Add to Query	N=C1N=C(O)CN1C

External Identifier	Value
cas Create New Query Add to Query	60-27-5
chebi Create New Query Add to Query	16737
kegg Create New Query Add to Query	C00791
pubchem cid Create New Query Add to Query	588
chemspider Create New Query Add to Query	568

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35 (nominal)
accession Create New Query Add to Query	SM868004
date Create New Query Add to Query	2016.12.12
author Create New Query Add to Query	Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
license Create New Query Add to Query	CC BY
copyright Create New Query Add to Query	Copyright (C) 2016 UFZ/Eawag
publication Create New Query Add to Query	Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
ionization mode Create New Query Add to Query	positive
exact mass Create New Query Add to Query	113.0589
instrument Create New Query Add to Query	Q Exactive Plus Orbitrap Thermo Scientific
instrument type Create New Query Add to Query	LC-ESI-QFT
ms level Create New Query Add to Query	MS2
ionization Create New Query Add to Query	ESI
fragmentation mode Create New Query Add to Query	HCD
resolution Create New Query Add to Query	35000
column Create New Query Add to Query	Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
flow gradient Create New Query Add to Query	95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
flow rate Create New Query Add to Query	300 uL/min
retention time Create New Query Add to Query	0.412 min
SOLVENT A Create New Query Add to Query	water with 0.1% formic acid
SOLVENT B Create New Query Add to Query	methanol with 0.1% formic acid
recalibrate Create New Query Add to Query	loess on assigned fragments and MS1
reanalyze Create New Query Add to Query	Peaks with additional N2/O included
whole Create New Query Add to Query	RMassBank 2.3.1
spectral entropy Create New Query Add to Query	0.537685516177029
normalized entropy Create New Query Add to Query	0.30008800032109245
precursor m/z Create New Query Add to Query	114.0662
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	5.977616506896279 ppm
mass error Create New Query Add to Query	-6.818439999989323E-4 Da