ACCESSION: MSBNK-Eawag-EA064407
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-000i-1900000000-b7fa8fc340e8423574aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 2 65.0386 -1.48
  67.0416 C4H5N+ 1 67.0417 -0.46
  69.0334 C4H5O+ 1 69.0335 -0.89
  78.0335 C5H4N+ 1 78.0338 -4.68
  80.0495 C5H6N+ 1 80.0495 0.55
  82.0652 C5H8N+ 1 82.0651 1.39
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0573 C6H7N+ 1 93.0573 -0.44
  94.0651 C6H8N+ 1 94.0651 -0.49
  96.0443 C5H6NO+ 1 96.0444 -0.52
  106.0651 C7H8N+ 1 106.0651 -0.34
  107.0729 C7H9N+ 1 107.073 -0.47
  108.0443 C6H6NO+ 1 108.0444 -0.46
  109.052 C6H7NO+ 1 109.0522 -1.61
  110.0062 C5H4NS+ 1 110.0059 3.12
  110.0601 C6H8NO+ 1 110.06 0.09
  112.0391 C5H6NO2+ 1 112.0393 -1.47
  122.06 C7H8NO+ 1 122.06 0
  123.0677 C7H9NO+ 1 123.0679 -1.02
  124.0758 C7H10NO+ 1 124.0757 1.21
  125.0468 C6H7NO2+ 1 125.0471 -2.56
  136.0392 C7H6NO2+ 1 136.0393 -0.62
  138.0549 C7H8NO2+ 1 138.055 -0.25
  139.0087 C6H5NOS+ 1 139.0086 0.6
  152.0705 C8H10NO2+ 2 152.0706 -0.56
  153.9954 C6H4NO2S+ 2 153.9957 -2.31
  154.0497 C5H10F2NS+ 2 154.0497 0.56
  156.0109 C6H6NO2S+ 2 156.0114 -3.24
  165.0112 C7H5N2OS+ 2 165.0117 -3.33
  167.0032 C7H5NO2S+ 3 167.0036 -1.98
  168.0646 C6H12F2NS+ 1 168.0653 -4.3
  182.0261 C8H8NO2S+ 2 182.027 -4.87
  200.0383 C11H5FN2O+ 4 200.038 1.04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0385 10861.5 30
  67.0416 5047 14
  69.0334 4935.2 13
  78.0335 4536.4 12
  80.0495 9491 26
  82.0652 8483.6 23
  92.0494 43614 123
  93.0573 24613 69
  94.0651 25324.7 71
  96.0443 4227.5 11
  106.0651 21493.9 60
  107.0729 29071.9 82
  108.0443 23996.5 67
  109.052 5616.7 15
  110.0062 10321.1 29
  110.0601 82445.4 233
  112.0391 2758.2 7
  122.06 51464.1 145
  123.0677 5117.4 14
  124.0758 12820.1 36
  125.0468 7278.6 20
  136.0392 199929.8 565
  138.0549 353486.6 999
  139.0087 6009.7 16
  152.0705 49895.6 141
  153.9954 6805.8 19
  154.0497 64001 180
  156.0109 4705.2 13
  165.0112 6814.6 19
  167.0032 9652.1 27
  168.0646 3587.2 10
  182.0261 3479.2 9
  200.0383 4553.4 12
//