Spectrum SM833651 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
SM833651
2016.12.12
Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
CC BY
Copyright (C) 2016 UFZ/Eawag
Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
383.07513
Q Exactive Plus Orbitrap Thermo Scientific
LC-ESI-QFT
MS2
ESI
HCD
35 (nominal)
35000
Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
300 uL/min
8.646 min
water with 0.1% formic acid
methanol with 0.1% formic acid
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.3.1
negative
1.0754372651417192
0.38788200230178693
382.0679
[M-H]-
0.11149850582063064 ppm
4.2599999972026126E-5 Da