ACCESSION: MSBNK-Athens_Univ-AU227405
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.422 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$FOCUSED_ION: BASE_PEAK 384.083
MS$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-0900000000-eaedca5b5aa54b295387
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
122.0593 C7H8NO+ 6 122.06 -5.98
123.066 C4H11O4+ 8 123.0652 6.51
124.0747 C7H10NO+ 7 124.0757 -7.84
136.0386 C7H6NO2+ 6 136.0393 -5.54
137.0422 C6[13]CH6NO2+ 1 137.0432 -7.7
138.0543 C7H8NO2+ 6 138.055 -5.01
139.0075 C3H3F2NO3+ 9 139.0076 -0.35
139.0575 C6[13]CH8NO2+ 1 139.0589 -9.95
152.0697 C8H10NO2+ 8 152.0706 -5.73
153.0753 C7[13]CH10NO2+ 1 153.0745 5.44
154.0489 C5H10F2NS+ 8 154.0497 -4.59
155.052 C4[13]CH10F2NS+ 1 155.0536 -10.19
156.0102 C3H4F2NO4+ 9 156.0103 -0.7
165.0107 C4H3F2N2O3+ 10 165.0106 0.55
167.0026 C10FN2+ 9 167.004 -8.59
168.0081 C9[13]CFN2+ 1 168.0079 1.01
168.0642 C6H12F2NS+ 10 168.0653 -6.3
182.0261 C5H6F2NO4+ 9 182.0259 0.76
185.0513 C11H6FN2+ 11 185.051 1.74
200.0369 C8H7FNO4+ 10 200.0354 7.91
201.0391 C7[13]CH7FNO4+ 1 201.0393 -0.95
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
122.0593 52300 26
123.066 11628 5
124.0747 14796 7
136.0386 433380 217
137.0422 27496 13
138.0543 1990944 999
139.0075 44452 22
139.0575 152804 76
152.0697 204956 102
153.0753 26084 13
154.0489 236712 118
155.052 14808 7
156.0102 19116 9
165.0107 26444 13
167.0026 86560 43
168.0081 11620 5
168.0642 25916 13
182.0261 35204 17
185.0513 20656 10
200.0369 134184 67
201.0391 13984 7
//
