MassBank of North America

Spectrum EMBL-MCF_spec41794 for 3-HYDROXY-3-METHYLGLUTARATE

Rating: ★★★★★

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

SPLASH:
splash10-052b-9300000000-f6c9950b5d58e4ecd3f3
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
  Lipids and lipid-like molecules
  - Class
    Create New Query
    Add to Query
    Fatty Acyls
    - Subclass
      Create New Query
      Add to Query
      Fatty acids and conjugates

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	162.05282342
pubchem Create New Query Add to Query	1662
InChI Create New Query Add to Query	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey Create New Query Add to Query	NPOAOTPXWNWTSH-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C6H10O5
total exact mass Create New Query Add to Query	162.05282341999998
SMILES Create New Query Add to Query	O=C(O)CC(O)(C)CC(=O)O

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_E.mzML
standard Create New Query Add to Query	382: 3-HYDROXY-3-METHYLGLUTARATE
retention time Create New Query Add to Query	8.0037814
curatr spec id Create New Query Add to Query	spec41794
scan number Create New Query Add to Query	3446
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	1.593265454826112
normalized entropy Create New Query Add to Query	0.5318450747055375
precursor m/z Create New Query Add to Query	161.044443268007
mass accuracy Create New Query Add to Query	6.856194293850311 ppm
mass error Create New Query Add to Query	-0.0011041519929904098 Da