MassBank of North America

Spectrum EMBL-MCF_spec29219 for DAMP

Rating: ★★★★★

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

SPLASH:
splash10-004j-9800000000-389a6c3ad32acdf42719
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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  Nucleosides, nucleotides, and analogues
  - Class
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    Purine nucleotides
    - Subclass
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      Purine deoxyribonucleotides
      - Intermediate Parent 1
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        Purine deoxyribonucleoside monophosphates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	331.06817017
pubchem Create New Query Add to Query	12599
InChI Create New Query Add to Query	InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKey Create New Query Add to Query	KHWCHTKSEGGWEX-RRKCRQDMSA-N
molecular formula Create New Query Add to Query	C10H14N5O6P
total exact mass Create New Query Add to Query	331.068169798
SMILES Create New Query Add to Query	O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_ce_neg_1_G.mzML
standard Create New Query Add to Query	311: DAMP
retention time Create New Query Add to Query	8.9142449
curatr spec id Create New Query Add to Query	spec29219
scan number Create New Query Add to Query	3752
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	1.7000265526347766
normalized entropy Create New Query Add to Query	0.4950590818784544
precursor m/z Create New Query Add to Query	330.060950480117
mass accuracy Create New Query Add to Query	0.17173227228831286 ppm
mass error Create New Query Add to Query	5.6682117019590805E-5 Da