ACCESSION: EA064413
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 0.21
  67.0416 1 C4H5N+ 67.0417 -0.31
  69.0333 1 C4H5O+ 69.0335 -2.77
  78.0337 1 C5H4N+ 78.0338 -0.97
  80.0494 1 C5H6N+ 80.0495 -0.82
  82.0651 1 C5H8N+ 82.0651 -0.8
  92.0494 1 C6H6N+ 92.0495 -0.6
  93.0572 1 C6H7N+ 93.0573 -0.54
  94.065 1 C6H8N+ 94.0651 -0.91
  96.0443 1 C5H6NO+ 96.0444 -0.94
  106.065 1 C7H8N+ 106.0651 -0.71
  107.0729 1 C7H9N+ 107.073 -0.66
  108.0443 1 C6H6NO+ 108.0444 -0.56
  109.0521 1 C6H7NO+ 109.0522 -0.6
  110.0058 1 C5H4NS+ 110.0059 -0.42
  110.06 1 C6H8NO+ 110.06 -0.82
  112.039 1 C5H6NO2+ 112.0393 -2.45
  122.0599 1 C7H8NO+ 122.06 -0.82
  123.0677 1 C7H9NO+ 123.0679 -1.02
  124.0756 1 C7H10NO+ 124.0757 -1.13
  125.047 1 C6H7NO2+ 125.0471 -0.88
  135.0551 1 C7H7N2O+ 135.0553 -1.55
  136.0392 1 C7H6NO2+ 136.0393 -0.55
  138.0549 1 C7H8NO2+ 138.055 -0.47
  139.0085 1 C6H5NOS+ 139.0086 -0.76
  152.0705 1 C8H10NO2+ 152.0706 -0.82
  153.9956 1 C6H4NO2S+ 153.9957 -0.88
  154.0497 1 C5H10F2NS+ 154.0497 0.56
  156.0114 1 C6H6NO2S+ 156.0114 0.22
  165.0116 1 C7H5N2OS+ 165.0117 -0.49
  167.0034 1 C7H5NO2S+ 167.0036 -0.78
  172.9848 1 C5HF2N3S+ 172.9854 -3.04
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0386 5068.9 25
  67.0416 3368.2 16
  69.0333 1642.3 8
  78.0337 1463.8 7
  80.0494 5292.8 26
  82.0651 3096 15
  92.0494 22590 113
  93.0572 9887 49
  94.065 12728.9 63
  96.0443 3180.7 15
  106.065 11886.4 59
  107.0729 14024.2 70
  108.0443 13307.1 66
  109.0521 4470.9 22
  110.0058 6254.4 31
  110.06 50160.5 251
  112.039 1290.7 6
  122.0599 25322.7 126
  123.0677 1470.5 7
  124.0756 5609.9 28
  125.047 5588.5 28
  135.0551 1471.2 7
  136.0392 111501.7 558
  138.0549 199388 999
  139.0085 3891.8 19
  152.0705 29817.7 149
  153.9956 4086.7 20
  154.0497 32940.4 165
  156.0114 2551.8 12
  165.0116 2657.5 13
  167.0034 5820.5 29
  172.9848 1638.4 8
