Dataset

Benzylglucosinolate, Glucotropeolin, Glucotropaeolin, [[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT110780 contains the MS2 mass spectrum of Benzylglucosinolate, Glucotropeolin, Glucotropaeolin, [[2-phenyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] hydrogen sulfate with the InChIkey QQGLQYQXUKHWPX-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)
SMILES	C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
InChI Key	QQGLQYQXUKHWPX-UHFFFAOYSA-N
Molecular Formula	C14H19NO9S2
Exact Mass	409.434 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT110780
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T21:23:14.816466
MetadataModified	2025-02-09T19:06:21.777313
MetadataPublished	2008-07-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
437038	PubChem
The data in this table is sourced from UniChem at EBI.