Spectrum PS107112 for (2R)-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
389.045
C11H19NO10S2
389.04503780799996
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?/m0/s1
MYHSVHWQEVDFQT-QGHXNALESA-N

Mass Spectral Metadata

NameValue
PS107112
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
60
Q
CENTROID
[M-H]-
MS2
negative
1.5094889218613616
0.8424618079522113
388.32
[M-H]-
726.8185826123366 ppm
0.28223819200002254 Da