MassBank of North America

Spectrum EMBL-MCF_spec55400 for RIBOFLAVIN

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0090000000-4cff51a214d753b7a04d
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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      Alloxazines and isoalloxazines

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	376.13828436
pubchem Create New Query Add to Query	493570
InChI Create New Query Add to Query	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKey Create New Query Add to Query	AUNGANRZJHBGPY-SCRDCRAPSA-N
molecular formula Create New Query Add to Query	C17H20N4O6
total exact mass Create New Query Add to Query	376.13828435999994
SMILES Create New Query Add to Query	O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_3_H.mzML
standard Create New Query Add to Query	508: RIBOFLAVIN
retention time Create New Query Add to Query	1.3293181
curatr spec id Create New Query Add to Query	spec55400
scan number Create New Query Add to Query	614
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	1.362866348567729
normalized entropy Create New Query Add to Query	0.3483789197243159
precursor m/z Create New Query Add to Query	375.13117341902
mass accuracy Create New Query Add to Query	0.44000347543499013 ppm
mass error Create New Query Add to Query	1.650590200483748E-4 Da