ACCESSION: MSBNK-Eawag-EA064404
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-000i-0920000000-f4a7f9db8c3b4fc1476d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.13
  93.0572 C6H7N+ 1 93.0573 -0.87
  94.065 C6H8N+ 1 94.0651 -1.55
  107.0729 C7H9N+ 1 107.073 -0.66
  108.0441 C6H6NO+ 1 108.0444 -2.59
  122.06 C7H8NO+ 1 122.06 -0.25
  123.0679 C7H9NO+ 1 123.0679 0.44
  136.0394 C7H6NO2+ 1 136.0393 0.41
  138.055 C7H8NO2+ 1 138.055 0.33
  152.0705 C8H10NO2+ 2 152.0706 -0.36
  153.0784 C8H11NO2+ 2 153.0784 -0.52
  167.0031 C7H5NO2S+ 2 167.0036 -2.76
  168.0655 C6H12F2NS+ 2 168.0653 1.11
  170.0808 C6H14F2NS+ 2 170.081 -0.96
  182.0271 C8H8NO2S+ 2 182.027 0.57
  185.0522 C8H7F2N2O+ 2 185.0521 0.46
  200.0375 C8H10NO3S+ 3 200.0376 -0.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  92.0493 6528 6
  93.0572 5166.9 4
  94.065 3264.9 3
  107.0729 56618.1 52
  108.0441 3238.9 3
  122.06 54405.7 50
  123.0679 5386.7 5
  136.0394 14136 13
  138.055 1067819.5 999
  152.0705 43220.9 40
  153.0784 46637.4 43
  167.0031 6805.9 6
  168.0655 12552.4 11
  170.0808 13221.4 12
  182.0271 15623.6 14
  185.0522 11649.9 10
  200.0375 327806.8 306
//