MassBank Record: MSBNK-BAFG-CSL2311107521
ACCESSION: MSBNK-BAFG-CSL2311107521
RECORD_TITLE: Pantoprazole sulfide; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Pantoprazole sulfide
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C16H15F2N3O3S
CH$EXACT_MASS: 367.0802
CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC
CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
CH$LINK: CAS
102625-64-9
CH$LINK: INCHIKEY
UKILEIRWOYBGEJ-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.575 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 368.0875
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0uxr-9000000000-3e55fb4c3a484e7cb9df
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
37.0146 1 89
38.0228 1.2 107
42.0439 2.1 187
51.0307 11.2 999
52.0358 1.2 107
53.0464 0.6 53
65.0436 7.3 651
66.0128 0.6 53
66.0419 0.5 44
67.0471 1 89
68.0177 0.4 35
68.9817 0.4 35
78.0363 0.8 71
79.0435 0.9 80
80.0532 1.8 160
92.0523 1.4 124
94.0309 0.9 80
94.0669 0.7 62
94.9972 0.4 35
96.0449 0.5 44
107.0363 0.4 35
110.0065 1.2 107
136.0404 0.4 35
//