MassBank of North America

Spectrum EMBL-MCF_spec145501 for HIPPURATE

Rating: ★★★★★

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

SPLASH:
splash10-0a4i-0900000000-3ebf706b88f64f2f1c97
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
  Benzenoids
  - Class
    Create New Query
    Add to Query
    Benzene and substituted derivatives
    - Subclass
      Create New Query
      Add to Query
      Benzoic acids and derivatives
      - Intermediate Parent 1
        Create New Query
        Add to Query
        Benzamides
        Intermediate Parent 2
        Create New Query
        Add to Query
        Hippuric acids and derivatives

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	179.05824315
pubchem Create New Query Add to Query	464
InChI Create New Query Add to Query	InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKey Create New Query Add to Query	QIAFMBKCNZACKA-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C9H9NO3
total exact mass Create New Query Add to Query	179.05824314799997
SMILES Create New Query Add to Query	O=C(O)CN=C(O)C=1C=CC=CC1

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	678: HIPPURATE
retention time Create New Query Add to Query	5.0805101
curatr spec id Create New Query Add to Query	spec145501
scan number Create New Query Add to Query	1690
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	0.8980875430470872
normalized entropy Create New Query Add to Query	0.22957113028245016
precursor m/z Create New Query Add to Query	180.065198496404
mass accuracy Create New Query Add to Query	5.634912267549612 ppm
mass error Create New Query Add to Query	-0.0010146515959661428 Da