Spectrum FiehnHILIC000724 for Rabeprazole

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
YREYEVIYCVEVJK-UHFFFAOYSA-N
C18H21N3O3S
359.130362532
O=S(C1=NC=2C=CC=CC2N1)CC3=NC=CC(OCCCOC)=C3C
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

Mass Spectral Metadata

NameValue
M + 0
positive
HCD (NCE 20-30-40%)
364
2.441183
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)
1.7359707238252393
0.5055262645003104
360.1485
[M+H]+
28.23132124670825 ppm
0.010167468000020108 Da