Spectrum FiehnHILIC001430 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
O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC
IQPSEEYGBUAQFF-UHFFFAOYSA-N
C16H15F2N3O4S
383.0751334
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
131
negative
HCD (NCE 20-30-40%)
1.204017
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)
0.4867923210212922
0.21141121885242353
382.0675
[M-H]-
0.9354368011967845 ppm
-3.574000000412525E-4 Da