ACCESSION: MSBNK-Eawag-EA064406
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-000i-0900000000-87b455243d8a69f87d9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 FH4N3+ 2 65.0384 1.28
  78.0339 C5H4N+ 1 78.0338 0.7
  92.0494 C6H6N+ 1 92.0495 -1.36
  93.0572 C6H7N+ 1 93.0573 -0.97
  94.0649 C6H8N+ 1 94.0651 -2.08
  106.065 C7H8N+ 1 106.0651 -0.81
  107.0729 C7H9N+ 1 107.073 -0.66
  108.0443 C6H6NO+ 1 108.0444 -0.46
  110.0061 C5H4NS+ 1 110.0059 1.85
  110.06 C6H8NO+ 1 110.06 -0.64
  122.06 C7H8NO+ 1 122.06 -0.25
  123.068 C7H9NO+ 1 123.0679 1.01
  124.0755 C7H10NO+ 1 124.0757 -1.94
  125.047 C6H7NO2+ 1 125.0471 -1.28
  135.0551 C7H7N2O+ 1 135.0553 -1.25
  136.0392 C7H6NO2+ 1 136.0393 -0.92
  138.0549 C7H8NO2+ 1 138.055 -0.4
  139.0085 C6H5NOS+ 1 139.0086 -0.91
  152.0704 C8H10NO2+ 2 152.0706 -1.02
  153.9956 C6H4NO2S+ 1 153.9957 -0.75
  154.0497 C5H10F2NS+ 2 154.0497 0.37
  156.0114 C6H6NO2S+ 2 156.0114 0.28
  165.0116 C7H5N2OS+ 1 165.0117 -0.49
  167.0033 C7H5NO2S+ 2 167.0036 -1.32
  168.0648 C6H12F2NS+ 2 168.0653 -2.76
  182.0275 C8H8NO2S+ 3 182.027 2.66
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0385 7039.2 10
  78.0339 2780.2 3
  92.0494 25447.1 36
  93.0572 16503.6 23
  94.0649 19545.4 27
  106.065 13416.1 19
  107.0729 52382.3 74
  108.0443 17294.7 24
  110.0061 4578.8 6
  110.06 57579.4 81
  122.06 50696.8 72
  123.068 4689.3 6
  124.0755 7777.5 11
  125.047 6022.5 8
  135.0551 3276.8 4
  136.0392 146406.2 208
  138.0549 701657.5 999
  139.0085 6801.5 9
  152.0704 74064.5 105
  153.9956 12612.4 17
  154.0497 43294.3 61
  156.0114 7461.6 10
  165.0116 11243.7 16
  167.0033 26707.7 38
  168.0648 7609.6 10
  182.0275 9545.8 13
//