MassBank of North America

Spectrum EMBL-MCF_spec145599 for PTERIN

Rating: ★★★★☆

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

SPLASH:
splash10-03di-0900000000-2d2c2ed2bda77e19da61
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
- Superclass
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  Organoheterocyclic compounds
  - Class
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    Pteridines and derivatives
    - Subclass
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      Pterins and derivatives

Compound Metadata

Name	Value
pubchem Create New Query Add to Query	7300
monoisotopic mass Create New Query Add to Query	163.04940978
InChI Create New Query Add to Query	InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
molecular formula Create New Query Add to Query	C3H6N2S
total exact mass Create New Query Add to Query	102.02516919199999
SMILES Create New Query Add to Query	SC1=NCCN1
InChIKey Create New Query Add to Query	PDQAZBWRQCGBEV-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_pos_5_G.mzML
standard Create New Query Add to Query	689: PTERIN
retention time Create New Query Add to Query	5.5112716
curatr spec id Create New Query Add to Query	spec145599
scan number Create New Query Add to Query	1836
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	positive
spectral entropy Create New Query Add to Query	1.1911307535468265
normalized entropy Create New Query Add to Query	0.29723776349226305
precursor m/z Create New Query Add to Query	164.056358962123
mass accuracy Create New Query Add to Query	371964.97689072764 ppm
mass error Create New Query Add to Query	61.023219770123006 Da