Spectrum PM015105 for 4-Methylsuphinylbutyl glucosinolate

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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.

Compound Metadata

NameValue
437.05
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1
GMMLNKINDDUDCF-RFOBZYEESA-N
C12H23NO10S3
437.04840893600004
O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
PM015105
Lee KC, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH/HCOONH4
QIT
Esquire 4000
0.8V
ESI
negative
Thlaspi arvense L.
[M-H]-
MS2
1.458980731891952
0.5871370387360124
436
[M-H]-
94.34159633039823 ppm
-0.04113293600005363 Da