MassBank of North America

Spectrum EMBL-MCF_spec57924 for D-PANTOTHENIC ACID

Rating: ★★★★★

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

SPLASH:
splash10-000j-9410000000-03e0e77dba3b47108af7
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
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    Organooxygen compounds
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      Alcohols and polyols

Compound Metadata

Name	Value
monoisotopic mass Create New Query Add to Query	219.11067264
pubchem Create New Query Add to Query	6613
InChI Create New Query Add to Query	InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKey Create New Query Add to Query	GHOKWGTUZJEAQD-ZETCQYMHSA-N
molecular formula Create New Query Add to Query	C9H17NO5
total exact mass Create New Query Add to Query	219.11067264399998
SMILES Create New Query Add to Query	O=C(O)CCN=C(O)C(O)C(C)(C)CO

Mass Spectral Metadata

Name	Value
dataset Create New Query Add to Query	IROA_PLATE_neg_4_A.mzML
standard Create New Query Add to Query	527: D-PANTOTHENIC ACID
retention time Create New Query Add to Query	5.4633929
curatr spec id Create New Query Add to Query	spec57924
scan number Create New Query Add to Query	2402
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	1.4038020976706642
normalized entropy Create New Query Add to Query	0.4767638615041278
precursor m/z Create New Query Add to Query	218.102844604917
mass accuracy Create New Query Add to Query	2.531095291195515 ppm
mass error Create New Query Add to Query	-5.520390829758526E-4 Da