Spectrum PR020034 for Benzyl 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
C14H19NO9S2
409.050123188
O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC=2C=CC=CC2
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

Mass Spectral Metadata

NameValue
PR020034
2016.01.19 (Created 2006.12.27, modified 2012.05.21)
Tohge T, Plant Science Center, RIKEN.
CC BY-SA
409.05012
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS1
5.0 V
Centroid
500.0 L/Hr
120 C
LOW-ENERGY CID
ESI
0.6 sec/scan (m/z = 150-1000)
100 C
2.8 kV
ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
30 C
0/100 at 0 min, 2/98 at 8 min, 30/70 at 20 min, 100/0 at 40 min, 100/0 at 45 min, 0/100, 50 min.
0.32 ml/min
40.0 V
CH3OH(0.1%TFA)/ H2O(0.1%TFA)
408
[M]-
ignore rel.int. < 10
MassLynx 4.1
negative
1.8679875946079831
0.6737341097957602