ACCESSION: MSBNK-Eawag-EA064405
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-f665417f17af100e2cff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.23
  93.0573 C6H7N+ 1 93.0573 -0.22
  94.0652 C6H8N+ 1 94.0651 0.9
  107.0729 C7H9N+ 1 107.073 -0.66
  108.0444 C6H6NO+ 1 108.0444 0
  110.06 C6H8NO+ 1 110.06 -0.09
  122.0601 C7H8NO+ 1 122.06 0.49
  123.0678 C7H9NO+ 1 123.0679 -0.37
  125.047 C6H7NO2+ 1 125.0471 -0.88
  136.0393 C7H6NO2+ 1 136.0393 -0.33
  138.055 C7H8NO2+ 1 138.055 0.62
  152.0706 C8H10NO2+ 2 152.0706 -0.1
  153.9958 C6H4NO2S+ 1 153.9957 0.22
  154.0495 C5H10F2NS+ 2 154.0497 -0.8
  156.0117 C6H6NO2S+ 2 156.0114 1.95
  165.012 C7H5N2OS+ 1 165.0117 1.57
  167.0034 C7H5NO2S+ 2 167.0036 -0.72
  168.0655 C6H12F2NS+ 2 168.0653 1.05
  182.0273 C8H8NO2S+ 3 182.027 1.29
  200.0377 C8H10NO3S+ 3 200.0376 0.35
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  92.0493 11315.8 11
  93.0573 13324.1 13
  94.0652 6622.6 6
  107.0729 58448.5 58
  108.0444 12737.7 12
  110.06 15898.2 15
  122.0601 54872 55
  123.0678 5153.9 5
  125.047 3187 3
  136.0393 41819.9 42
  138.055 993522.8 999
  152.0706 66801.7 67
  153.9958 11656.1 11
  154.0495 8641.9 8
  156.0117 4087.9 4
  165.012 11111.6 11
  167.0034 31839 32
  168.0655 8880.6 8
  182.0273 16716 16
  200.0377 89727 90
//