ACCESSION: MSBNK-Eawag-EA064411
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-4a7e27a4f578c164c2b4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0494 C6H6N+ 1 92.0495 -1.15
  93.0572 C6H7N+ 1 93.0573 -0.65
  94.065 C6H8N+ 1 94.0651 -1.12
  107.0729 C7H9N+ 1 107.073 -0.57
  108.0443 C6H6NO+ 1 108.0444 -0.37
  110.06 C6H8NO+ 1 110.06 -0.18
  122.0599 C7H8NO+ 1 122.06 -0.9
  123.0679 C7H9NO+ 1 123.0679 0.12
  136.0392 C7H6NO2+ 1 136.0393 -0.77
  138.0549 C7H8NO2+ 1 138.055 -0.47
  139.0088 C6H5NOS+ 1 139.0086 0.96
  152.0705 C8H10NO2+ 2 152.0706 -0.62
  153.0784 C8H11NO2+ 2 153.0784 -0.46
  153.9954 C6H4NO2S+ 2 153.9957 -2.38
  156.0115 C6H6NO2S+ 2 156.0114 0.73
  165.0117 C7H5N2OS+ 1 165.0117 -0.36
  167.0036 C7H5NO2S+ 2 167.0036 0.29
  168.0656 C6H12F2NS+ 2 168.0653 1.65
  182.0265 C8H8NO2S+ 2 182.027 -2.89
  185.0522 C8H7F2N2O+ 2 185.0521 0.78
  200.0374 C8H10NO3S+ 3 200.0376 -0.75
  215.0082 C8H5F2N2OS+ 3 215.0085 -1.57
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  92.0494 7146.5 12
  93.0572 7208.2 12
  94.065 6474.1 11
  107.0729 35148.3 61
  108.0443 5305.4 9
  110.06 12940.7 22
  122.0599 32723 57
  123.0679 3819.2 6
  136.0392 17819.8 31
  138.0549 572074.7 999
  139.0088 4168.8 7
  152.0705 44741.9 78
  153.0784 2295.9 4
  153.9954 6469.1 11
  156.0115 2109.4 3
  165.0117 6429.8 11
  167.0036 12570.8 21
  168.0656 7039 12
  182.0265 7776.8 13
  185.0522 2679 4
  200.0374 50836.8 88
  215.0082 2297 4
//