ACCESSION: EA064403
RECORD_TITLE: Pantoprazole; LC-ESI-ITFT; MS2; 30%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  107.073 1 C7H9N+ 107.073 -0.01
  122.06 1 C7H8NO+ 122.06 -0.66
  138.055 1 C7H8NO2+ 138.055 0.69
  152.0704 1 C8H10NO2+ 152.0706 -1.22
  153.0784 1 C8H11NO2+ 153.0784 -0.26
  168.0654 1 C6H12F2NS+ 168.0653 0.69
  170.0809 1 C6H14F2NS+ 170.081 -0.08
  185.0523 1 C8H7F2N2O+ 185.0521 1
  200.0376 1 C8H10NO3S+ 200.0376 0.15
  215.0082 1 C8H5F2N2OS+ 215.0085 -1.71
  366.0736 1 C16H14F2N3O3S+ 366.0718 4.66
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.073 61301.9 68
  122.06 38818 43
  138.055 899591.3 999
  152.0704 15311.1 17
  153.0784 229729.7 255
  168.0654 23738.9 26
  170.0809 30791.3 34
  185.0523 18958.4 21
  200.0376 635234.7 705
  215.0082 13037 14
  366.0736 5095.8 5
