ACCESSION: MSBNK-Eawag-EA064412
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-000i-0900000000-d3074931054ee514dbb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 FH4N3+ 2 65.0384 0.05
80.0494 C5H6N+ 1 80.0495 -0.44
82.0649 C5H8N+ 1 82.0651 -3.12
92.0494 C6H6N+ 1 92.0495 -0.28
93.0572 C6H7N+ 1 93.0573 -0.76
94.0651 C6H8N+ 1 94.0651 0.15
106.0651 C7H8N+ 1 106.0651 -0.34
107.0729 C7H9N+ 1 107.073 -0.57
108.0443 C6H6NO+ 1 108.0444 -0.84
110.0055 C5H4NS+ 1 110.0059 -3.79
110.06 C6H8NO+ 1 110.06 -0.46
122.06 C7H8NO+ 1 122.06 -0.49
123.0678 C7H9NO+ 1 123.0679 -0.21
124.0757 C7H10NO+ 1 124.0757 0.16
125.0476 C6H7NO2+ 1 125.0471 3.76
136.0392 C7H6NO2+ 1 136.0393 -0.84
138.0549 C7H8NO2+ 1 138.055 -0.62
139.0083 C6H5NOS+ 1 139.0086 -2.13
152.0705 C8H10NO2+ 2 152.0706 -0.49
153.9958 C6H4NO2S+ 1 153.9957 0.74
154.0497 C5H10F2NS+ 2 154.0497 0.24
156.0111 C6H6NO2S+ 3 156.0114 -2.09
165.0117 C7H5N2OS+ 1 165.0117 -0.06
167.0033 C7H5NO2S+ 3 167.0036 -1.68
168.0655 C6H12F2NS+ 2 168.0653 1.17
182.027 C8H8NO2S+ 2 182.027 -0.03
185.0518 C5H12FNO3S+ 3 185.0516 0.95
189.9535 C6F2O3S+ 1 189.9531 2.46
200.0384 C11H5FN2O+ 4 200.038 1.59
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0384 2198.7 5
80.0494 2710.9 7
82.0649 2480 6
92.0494 13577.4 35
93.0572 8535.3 22
94.0651 9595.4 24
106.0651 7141.3 18
107.0729 25712.5 66
108.0443 8303.3 21
110.0055 2882.3 7
110.06 27379.5 70
122.06 27270.8 70
123.0678 4568.7 11
124.0757 3848.2 9
125.0476 3474 8
136.0392 85038.4 219
138.0549 386350.1 999
139.0083 4611.8 11
152.0705 36535.5 94
153.9958 7325.1 18
154.0497 25530.1 66
156.0111 3597 9
165.0117 5609.3 14
167.0033 9720.3 25
168.0655 6338.2 16
182.027 7109.3 18
185.0518 3113.8 8
189.9535 1664.2 4
200.0384 9230.3 23
//
