MassBank Record: MSBNK-BAFG-CSL2311107522
ACCESSION: MSBNK-BAFG-CSL2311107522
RECORD_TITLE: Pantoprazole sulfide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-014l-9200000000-af703ba9e178364a22e6
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
42.0436 4.7 139
50.0383 0.6 17
51.0306 14.1 419
52.0358 1.4 41
53.0435 0.5 14
55.0241 0.4 11
65.0435 33.6 999
66.0138 0.6 17
67.0231 0.7 20
67.0444 1.4 41
68.0172 0.8 23
69.0371 0.9 26
69.9971 0.4 11
78.039 0.8 23
78.047 0.4 11
79.044 2.7 80
79.0548 0.7 20
80.0516 3.3 98
91.0419 0.6 17
92.051 17.4 517
92.0753 1 29
93.0583 0.9 26
94.0286 0.9 26
94.0659 0.8 23
94.0729 0.4 11
94.9953 0.4 11
95.0373 0.7 20
96.0035 2.2 65
96.0451 0.7 20
106.0658 0.4 11
107.0366 1.9 56
108.0458 1.7 50
109.0533 0.6 17
110.0056 2.2 65
110.0607 1.5 44
117.0446 1.3 38
118.0526 1 29
122.008 1.4 41
122.0596 1.2 35
123.0143 1.6 47
135.0563 2.3 68
136.039 5.2 154
138.0548 1.2 35
140.0167 0.5 14
150.053 0.4 11
151.0092 1.3 38
154.0323 0.9 26
168.0107 0.8 23
173.0571 0.4 11
//