ACCESSION: MSBNK-CASMI_2016-SM833601
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 POSITIVE
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 8.773 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.0824
MS$FOCUSED_ION: PRECURSOR_M/Z 384.0824
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$SPLASH: splash10-0udr-0950000000-507be5cae74281c438b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
92.0495 C6H6N+ 1 92.0495 0.75
93.0574 C6H7N+ 1 93.0573 0.73
107.0731 C7H9N+ 1 107.073 1.29
108.0447 C6H6NO+ 2 108.0444 2.42
110.0602 C6H8NO+ 1 110.06 1.07
122.0603 C7H8NO+ 2 122.06 1.96
136.0395 C7H6NO2+ 1 136.0393 1.08
138.055 C7H8NO2+ 1 138.055 0.45
139.0091 C6H5NOS+ 1 139.0086 3.1
152.0708 C8H10NO2+ 1 152.0706 1.25
153.0785 C8H11NO2+ 1 153.0784 0.77
153.996 C6H4NO2S+ 1 153.9957 1.58
154.05 C7H8NO3+ 2 154.0499 0.75
167.0037 C7H5NO2S+ 2 167.0036 0.72
168.0658 C8H10NO3+ 2 168.0655 1.43
170.0812 C8H12NO3+ 2 170.0812 0.02
181.0193 C8H7NO2S+ 2 181.0192 0.51
182.0271 C8H8NO2S+ 2 182.027 0.45
185.0527 C2H13F2NO4S+ 2 185.0528 -0.64
200.0378 C8H10NO3S+ 4 200.0376 0.87
215.0082 C8H5F2N2OS+ 3 215.0085 -1.57
224.1099 C9H16F2NO3+ 1 224.1093 2.66
384.0828 C16H16F2N3O4S+ 1 384.0824 1.06
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
92.0495 65199.9 7
93.0574 63370.1 7
107.0731 549817.3 64
108.0447 46754.8 5
110.0602 145890.4 17
122.0603 305261.3 35
136.0395 211049.8 24
138.055 8472191 999
139.0091 47440.7 5
152.0708 325535.9 38
153.0785 1895672.5 223
153.996 66007.4 7
154.05 226963 26
167.0037 178257.9 21
168.0658 259741.7 30
170.0812 198732.2 23
181.0193 41264.2 4
182.0271 82213 9
185.0527 71918.9 8
200.0378 7347243 866
215.0082 46467 5
224.1099 39700.4 4
384.0828 713245.4 84
//
