ACCESSION: MSBNK-CASMI_2016-SM833651
RECORD_TITLE: Pantoprazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: 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
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8336
CH$NAME: Pantoprazole
CH$NAME: 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15F2N3O4S
CH$EXACT_MASS: 383.07513
CH$SMILES: COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC
CH$IUPAC: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
CH$LINK: CAS
102625-70-7
CH$LINK: CHEBI
7915
CH$LINK: KEGG
C11806
CH$LINK: PUBCHEM
CID:4679
CH$LINK: INCHIKEY
IQPSEEYGBUAQFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4517
CH$LINK: COMPTOX
DTXSID4023416
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.646 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 382.0678
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-004i-0290000000-2953e2577582bbfe2ad8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
102.0211 FH5NO4- 1 102.0208 2.38
130.017 C7H2N2O- 1 130.0173 -1.94
133.9943 C6H2N2S- 1 133.9944 -1.06
141.0095 C8HN2O- 2 141.0094 0.6
147.0198 C7H3N2O2- 1 147.02 -1.12
150.997 C6H3N2OS- 1 150.9972 -1.15
161.0156 C8H2FN2O- 3 161.0157 -0.5
161.9893 C7H2N2OS- 1 161.9893 -0.2
162.0234 C8H3FN2O- 3 162.0235 -0.63
178.0184 C8H3FN2O2- 2 178.0184 -0.06
178.992 C7H3N2O2S- 1 178.9921 -0.47
181.995 C10H2N2S- 2 181.9944 3.12
182.0298 C8H4F2N2O- 3 182.0297 0.66
189.9838 C8H2N2O2S- 2 189.9842 -2.15
198.0246 C8H4F2N2O2- 2 198.0246 -0.37
209.9904 C8H3FN2O2S- 2 209.9905 -0.53
229.9966 C8H4F2N2O2S- 3 229.9967 -0.49
382.0677 C16H14F2N3O4S- 1 382.0679 -0.48
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
102.0211 96186.7 17
130.017 19239.9 3
133.9943 7522.9 1
141.0095 6306.8 1
147.0198 36219.3 6
150.997 6463.7 1
161.0156 751385.9 135
161.9893 161537.3 29
162.0234 202572.7 36
178.0184 105149 18
178.992 97545.2 17
181.995 10623.5 1
182.0298 11270.7 2
189.9838 35895.1 6
198.0246 12829.5 2
209.9904 336499.6 60
229.9966 5550441.5 999
382.0677 84724.3 15
//
