ACCESSION: MSBNK-Eawag-EA064413
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 644
CH$NAME: Pantoprazole
CH$NAME: 6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15F2N3O4S
CH$EXACT_MASS: 383.0751
CH$SMILES: COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
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: HMDB
HMDB05017
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 384.0836
MS$FOCUSED_ION: PRECURSOR_M/Z 384.0824
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-000i-1900000000-30364d1aec50b4c1f89b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 2 65.0386 0.21
67.0416 C4H5N+ 1 67.0417 -0.31
69.0333 C4H5O+ 1 69.0335 -2.77
78.0337 C5H4N+ 1 78.0338 -0.97
80.0494 C5H6N+ 1 80.0495 -0.82
82.0651 C5H8N+ 1 82.0651 -0.8
92.0494 C6H6N+ 1 92.0495 -0.6
93.0572 C6H7N+ 1 93.0573 -0.54
94.065 C6H8N+ 1 94.0651 -0.91
96.0443 C5H6NO+ 1 96.0444 -0.94
106.065 C7H8N+ 1 106.0651 -0.71
107.0729 C7H9N+ 1 107.073 -0.66
108.0443 C6H6NO+ 1 108.0444 -0.56
109.0521 C6H7NO+ 1 109.0522 -0.6
110.0058 C5H4NS+ 1 110.0059 -0.42
110.06 C6H8NO+ 1 110.06 -0.82
112.039 C5H6NO2+ 1 112.0393 -2.45
122.0599 C7H8NO+ 1 122.06 -0.82
123.0677 C7H9NO+ 1 123.0679 -1.02
124.0756 C7H10NO+ 1 124.0757 -1.13
125.047 C6H7NO2+ 1 125.0471 -0.88
135.0551 C7H7N2O+ 1 135.0553 -1.55
136.0392 C7H6NO2+ 1 136.0393 -0.55
138.0549 C7H8NO2+ 1 138.055 -0.47
139.0085 C6H5NOS+ 1 139.0086 -0.76
152.0705 C8H10NO2+ 2 152.0706 -0.82
153.9956 C6H4NO2S+ 1 153.9957 -0.88
154.0497 C5H10F2NS+ 2 154.0497 0.56
156.0114 C6H6NO2S+ 2 156.0114 0.22
165.0116 C7H5N2OS+ 1 165.0117 -0.49
167.0034 C7H5NO2S+ 2 167.0036 -0.78
172.9848 C5HF2N3S+ 2 172.9854 -3.04
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0386 5068.9 25
67.0416 3368.2 16
69.0333 1642.3 8
78.0337 1463.8 7
80.0494 5292.8 26
82.0651 3096 15
92.0494 22590 113
93.0572 9887 49
94.065 12728.9 63
96.0443 3180.7 15
106.065 11886.4 59
107.0729 14024.2 70
108.0443 13307.1 66
109.0521 4470.9 22
110.0058 6254.4 31
110.06 50160.5 251
112.039 1290.7 6
122.0599 25322.7 126
123.0677 1470.5 7
124.0756 5609.9 28
125.047 5588.5 28
135.0551 1471.2 7
136.0392 111501.7 558
138.0549 199388 999
139.0085 3891.8 19
152.0705 29817.7 149
153.9956 4086.7 20
154.0497 32940.4 165
156.0114 2551.8 12
165.0116 2657.5 13
167.0034 5820.5 29
172.9848 1638.4 8
//
