Spectrum PR100433 for Gluconasturtiin

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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
Glucosinolate
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
CKIJIGYDFNXSET-MFIRQCQASA-N
C15H21NO9S2
423.065773252
O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCC=2C=CC=CC2

Mass Spectral Metadata

NameValue
PR100433
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
423.06577
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
420 C
LOW-ENERGY CID
ESI
1.0 sec/scan (m/z = 50-1000)
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
C15H20NO9S2.K.H2O
479.57
positive
1.837579798757794
0.8363186074431969
462.02945
[M+K]+
291.3737468466199 ppm
-0.13462325199998304 Da