Spectrum FiehnHILIC001212 for Glucoraphanin

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC Library

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
GMMLNKINDDUDCF-BYNGITTOSA-N
C12H23NO10S3
437.04840893600004
O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1

Mass Spectral Metadata

NameValue
M + 0
7.670833
1245
negative
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.2025510713145806
0.589284580033632
436.0406
[M-H]-
1.2222164634900845 ppm
-5.329360000700945E-4 Da