MassBank of North America

Spectrum CCMSLIB00005721797 for NCGC00385404-01!2-hydroxy-3-[2-(7-hydroxy-5-methoxy-2-methyl-4-oxo-2,3-dihydrochromen-8-yl)ethylsulfanyl]propanoic acid [IIN-based on: CCMSLIB00000848339]

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-004i-0009000000-00b7da822181cf19a6b1
Submitter:
GNPS Team

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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    Benzopyrans
    - Subclass
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      1-benzopyrans

Compound Metadata

Name	Value
InChI Create New Query Add to Query	InChI=1S/C16H20O7S/c1-8-5-11(18)14-13(22-2)6-10(17)9(15(14)23-8)3-4-24-7-12(19)16(20)21/h6,8,12,17,19H,3-5,7H2,1-2H3,(H,20,21)
molecular formula Create New Query Add to Query	C16H20O7S
total exact mass Create New Query Add to Query	356.09297398
SMILES Create New Query Add to Query	O=C(O)C(O)CSCCC1=C(O)C=C(OC)C=2C(=O)CC(OC21)C
InChIKey Create New Query Add to Query	RVFHMABKCYSPEE-UHFFFAOYSA-N

Mass Spectral Metadata

Name	Value
spectral entropy Create New Query Add to Query	1.601015026770514
normalized entropy Create New Query Add to Query	0.47072099825859054
precursor m/z Create New Query Add to Query	735.177
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	Commercial
instrument Create New Query Add to Query	qTof
exact mass Create New Query Add to Query	356.094
charge state Create New Query Add to Query	1
source file Create New Query Add to Query	20200308_MSV000080492_NIH_Part1_TOF_Pos_IIN_robin_exportMerged_0i04min_200noise_mergeMSMSsum.mgf
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
ionization mode Create New Query Add to Query	positive
precursor type Create New Query Add to Query	[2M+Na]+
mass accuracy Create New Query Add to Query	1.7438521607425477 ppm
mass error Create New Query Add to Query	0.001282039999978224 Da