MassBank of North America

Spectrum EMBL-MCF_spec33345 for 3-DEHYDROSHIKIMATE

Rating: ★★★★★

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

SPLASH:
splash10-056r-1900000000-4ee29cad168fab508736
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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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
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      Carbonyl compounds
      - Intermediate Parent 1
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        Ketones
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        Cyclic ketones

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	172.03717336
pubchem Create New Query Add to Query	439774
InChI Create New Query Add to Query	InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1
InChIKey Create New Query Add to Query	SLWWJZMPHJJOPH-PHDIDXHHSA-N
molecular formula Create New Query Add to Query	C7H8O5
total exact mass Create New Query Add to Query	172.03717335599998
SMILES Create New Query Add to Query	O=C(O)C1=CC(=O)C(O)C(O)C1

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_2_A.mzML
standard Create New Query Add to Query	333: 3-DEHYDROSHIKIMATE
retention time Create New Query Add to Query	5.8188738
curatr spec id Create New Query Add to Query	spec33345
scan number Create New Query Add to Query	2534
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	1.7675281123484898
normalized entropy Create New Query Add to Query	0.49323811111487953
precursor m/z Create New Query Add to Query	171.028827836052
mass accuracy Create New Query Add to Query	6.253448389585014 ppm
mass error Create New Query Add to Query	-0.0010695199480039719 Da