ACCESSION: MSBNK-Athens_Univ-AU227404
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2274
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$EXACT_MASS: 383.0751334
CH$SMILES: COc1ccnc(c1OC)CS(=O)c2[nH]c3ccc(cc3n2)OC(F)F
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.411 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 384.0834
MS$FOCUSED_ION: PRECURSOR_M/Z 384.0824
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-000i-0910000000-b5619f76c4c225322464
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0593 C7H8NO+ 6 122.06 -5.89
136.0384 C7H6NO2+ 7 136.0393 -6.43
137.0418 C6[13]CH6NO2+ 1 137.0432 -10.34
138.0544 C7H8NO2+ 4 138.055 -4.13
139.0073 C3H3F2NO3+ 8 139.0076 -1.68
139.0574 C6[13]CH8NO2+ 1 139.0589 -10.28
140.0593 C7H8NO[18]O+ 1 140.0597 -3.43
152.0697 H14N3O4S+ 8 152.07 -1.88
153.0769 H15N3O4S+ 9 153.0778 -5.94
154.0489 C5H10F2NS+ 8 154.0497 -4.58
156.0103 C3H4F2NO4+ 9 156.0103 0.33
165.0104 C4H3F2N2O3+ 9 165.0106 -1.25
167.0027 C4H3F2NO4+ 9 167.0025 1.24
168.0646 C6H12F2NS+ 8 168.0653 -4.42
182.0261 C5H6F2NO4+ 9 182.0259 0.77
185.0131 C13HN2+ 9 185.0134 -1.67
185.0513 C11H6FN2+ 11 185.051 1.83
200.037 C8H10NO3S+ 10 200.0376 -2.94
201.0399 C7[13]CH10NO3S+ 1 201.0415 -8.17
202.0332 C8H10NO3[34]S+ 1 202.0339 -3.48
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
122.0593 34796 14
136.0384 239596 101
137.0418 18236 7
138.0544 2368496 999
139.0073 30636 12
139.0574 198332 83
140.0593 12016 5
152.0697 197432 83
153.0769 74108 31
154.0489 125096 52
156.0103 12176 5
165.0104 22248 9
167.0027 65232 27
168.0646 32776 13
182.0261 48852 20
185.0131 13696 5
185.0513 36004 15
200.037 593248 250
201.0399 51084 21
202.0332 17576 7
//
