Name | Value |
---|---|
Natural Product; Glucosinolate | |
InChI=1S/C15H29NO9S3/c1-26-8-6-4-2-3-5-7-11(16-25-28(21,22)23)27-15-14(20)13(19)12(18)10(9-17)24-15/h10,12-15,17-20H,2-9H2,1H3,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1 | |
SJHVRBSHKTUXLG-MFIRQCQASA-N | |
C15H29NO9S3 | |
463.100444508 | |
O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCCCCCSC |
External Identifier | Value |
---|---|
44237368 |
Name | Value |
---|---|
CE000371 | |
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 | |
463.10044 | |
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 | |
75.0eV | |
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 | |
1003.64 s | |
negative | |
1.4982390561564594 | |
0.5532537969741689 | |
462 | |
[M-H]- | |
201.663437229479 ppm | |
-0.0931685080000193 Da |