Spectrum FiehnHILIC000654 for Pantoprazole

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
IQPSEEYGBUAQFF-UHFFFAOYSA-N
C16H15F2N3O4S
383.0751334000001
O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

Mass Spectral Metadata

NameValue
M + 0
130
1.210517
positive
HCD (NCE 20-30-40%)
MS2
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.56564228007864
0.4926418379474798
384.0818
[M+H]+
3.393547937176662 ppm
-0.0013034000000970991 Da