Spectrum PR100432 for Benzylglucosinolate

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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/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
QQGLQYQXUKHWPX-BXLHIMNRSA-N
C14H19NO9S2
409.050123188
O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC=2C=CC=CC2

Mass Spectral Metadata

NameValue
PR100432
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.
409.05012
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)
C14H19NO9S2.K.H2O
465.54
positive
1.7713442060428182
0.8518365005884574
448.0138
[M+K]+
300.4889313676894 ppm
-0.13462318799997774 Da