Spectrum PM005802 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
437.048408936
O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
MS2
PM005802
Rochfort SJ, Trenerry VC, Imsic M, Panozzo J, & Jones R
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/CH3COONH4
QIT
LTQ
35
ESI
negative
Sinapsis alba
[M-H]-
0.6931471805599453
1.0
436
[M-H]-
94.34159633026786 ppm
-0.04113293599999679 Da