Spectrum PT110720 for (2S)-2-Hydroxybut-3-enylglucosinolate

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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
389.4
C11H19NO10S2
389.045037808
O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC(O)C=C
InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1
MYHSVHWQEVDFQT-QSKOKFRPSA-N

Mass Spectral Metadata

NameValue
PT110720
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
1.299820737763174
0.8076240330373081
428.00872
[M+K]+
314.5211807834896 ppm
-0.13461780800002998 Da