MassBank Record: MSBNK-BAFG-CSL2311107511
ACCESSION: MSBNK-BAFG-CSL2311107511
RECORD_TITLE: Pantoprazole sulfide; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0uxu-9000000000-5d3ba050c36ddb51ebcb
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
37.0145 1.2 93
42.0426 3.2 249
50.036 1.1 85
51.0295 12.8 999
52.0353 1.5 117
53.0437 0.7 54
65.0427 12.6 983
66.0142 0.7 54
67.0218 0.5 39
67.0445 0.5 39
68.0186 0.7 54
78.0388 1.7 132
79.043 2 156
80.0523 2 156
81.0343 0.8 62
90.0342 0.7 54
92.0506 4.2 327
93.0597 0.6 46
94.0298 1 78
94.0663 0.6 46
96.0051 1 78
96.0439 0.5 39
107.0368 0.5 39
108.0434 0.9 70
110.005 2 156
117.0451 0.5 39
136.04 1.3 101
//