Spectrum AU227411 for Pantoprazole

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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
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)
IQPSEEYGBUAQFF-UHFFFAOYSA-N
C16H15F2N3O4S
383.0751334
O=S(C1=NC=2C=CC(OC(F)F)=CC2N1)CC3=NC=CC(OC)=C3OC

Mass Spectral Metadata

NameValue
Bruker maXis Impact
AU227411
2018.12.20
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2018 Department of Chemistry, University of Athens
383.0751334
LC-ESI-QTOF
MS2
ESI
CID
50 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
7.359 min
90:10 water:methanol with 5mM ammonium acetate
methanol with 5mM ammonium acetate
identity on assigned fragments and MS1
RMassBank 2.10.0
negative
1.7311894274184314
0.7219620669246801
382.0679
[M-H]-
0.11149850582063064 ppm
4.2599999972026126E-5 Da