MassBank of North America

Spectrum EMBL-MCF_spec273417 for D-RIBULOSE 1,5-BISPHOSPHATE

Rating: ★★★★☆

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

SPLASH:
splash10-0002-9100000000-eadf4d84c323f05d67ca
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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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
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      Carbohydrates and carbohydrate conjugates
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        Monosaccharides
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        Pentoses

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	309.9854852
pubchem Create New Query Add to Query	14036595
InChI Create New Query Add to Query	InChI=1S/C10H17Cl2NO5/c1-5(2)6(13-9(16)18-4)7(14)10(11,12)8(15)17-3/h5-7,14H,1-4H3,(H,13,16)
molecular formula Create New Query Add to Query	C10H17Cl2NO5
total exact mass Create New Query Add to Query	301.048378004
SMILES Create New Query Add to Query	O=C(OC)C(Cl)(Cl)C(O)C(N=C(O)OC)C(C)C
InChIKey Create New Query Add to Query	RQUXTETYZVPLBN-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_retest_neg_Mix_31.mzML
standard Create New Query Add to Query	464: D-RIBULOSE 1,5-BISPHOSPHATE
retention time Create New Query Add to Query	1.7076598
curatr spec id Create New Query Add to Query	spec273417
scan number Create New Query Add to Query	863
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	1.195001769445102
normalized entropy Create New Query Add to Query	0.4058504108593898
precursor m/z Create New Query Add to Query	308.97818894089
mass accuracy Create New Query Add to Query	28924.653120417155 ppm
mass error Create New Query Add to Query	8.937086936889955 Da