ACCESSION: MSBNK-Eawag-EA064414
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-421c0585dcef1856540f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0389 C7H6NO2+ 1 136.0393 -2.9
  138.0548 C7H8NO2+ 1 138.055 -1.27
  139.0084 C6H5NOS+ 1 139.0086 -1.48
  153.0783 C8H11NO2+ 2 153.0784 -0.78
  167.0035 C7H5NO2S+ 2 167.0036 -0.06
  168.0653 C6H12F2NS+ 2 168.0653 -0.02
  170.0809 C6H14F2NS+ 2 170.081 -0.25
  172.9848 C5HF2N3S+ 2 172.9854 -3.44
  182.0268 C8H8NO2S+ 3 182.027 -1.24
  200.0376 C8H10NO3S+ 3 200.0376 -0.15
  366.0708 C16H14F2N3O3S+ 1 366.0718 -2.8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  136.0389 1490.9 1
  138.0548 13440.9 13
  139.0084 1388.5 1
  153.0783 3789.6 3
  167.0035 2263.6 2
  168.0653 10596.2 10
  170.0809 3178.5 3
  172.9848 1696.5 1
  182.0268 3667.1 3
  200.0376 968039 999
  366.0708 2878.7 2
//