Spectrum CE000360 for Glucoraphanin

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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
Natural Product; Glucosinolate
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
CE000360
2016.01.19 (Created 2012.04.12)
Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
CC BY-NC-SA
Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
Acquisition and generation of the data is financially supported by the Max-Planck-Society
437.04841
LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
LC-ESI-ITFT
MS2
ESI
7500
4.5 kV
140 V
300000.0
275 C
39 V
HCD
30 ms
q=0.25
90.0eV
Symmetry C18 Column, Waters
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
0.3 ml/min
210.212 s
negative
0.5483152861796584
0.49909808203984524
436
[M-H]-
94.34159633039823 ppm
-0.04113293600005363 Da