MassBank of North America

Spectrum EMBL-MCF_spec26240 for CREATINE

Rating: ★★★★★

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

SPLASH:
splash10-000i-9300000000-f14f5b4a8d5f0fb0c7fe
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
- Create New Query
- Add to Query
Organic compounds
- Superclass
  Create New Query
  Add to Query
  Organic acids and derivatives
  - Class
    Create New Query
    Add to Query
    Carboxylic acids and derivatives
    - Subclass
      Create New Query
      Add to Query
      Amino acids, peptides, and analogues
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Amino acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	131.06947653
pubchem Create New Query Add to Query	586
InChI Create New Query Add to Query	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
InChIKey Create New Query Add to Query	CVSVTCORWBXHQV-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C4H9N3O2
total exact mass Create New Query Add to Query	131.069476528
SMILES Create New Query Add to Query	O=C(O)CN(C(=N)N)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_F
standard Create New Query Add to Query	298: CREATINE
retention time Create New Query Add to Query	1.6495425
curatr spec id Create New Query Add to Query	spec26240
scan number Create New Query Add to Query	700
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	1.5010151817999446
normalized entropy Create New Query Add to Query	0.5193156131903597
precursor m/z Create New Query Add to Query	130.060801822696
mass accuracy Create New Query Add to Query	10.754241742406814 ppm
mass error Create New Query Add to Query	-0.0013987053040125375 Da