ACCESSION: MSBNK-Athens_Univ-AU219305
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2193

CH$NAME: Ranitidine-S-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₂N₄O₄S
CH$EXACT_MASS: 330.1361762
CH$SMILES: CN\C(NCCS(=O)CC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS 73851-70-4
CH$LINK: CHEBI 83497
CH$LINK: PUBCHEM CID:3033889
CH$LINK: INCHIKEY SKHXRNHSZTXSLP-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 2298464

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.8 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 331.1435
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-000i-0900000000-b54fe0668b96f5b19b47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0962 C7H12N+ 2 110.0964 -2.43
  121.0725 C2H9N4O2+ 2 121.072 4.15
  123.0666 C5H7N4+ 4 123.0665 0.88
  125.0043 C4H3N3S+ 3 125.0042 0.94
  129.0473 C5H9N2S+ 3 129.0481 -6.23
  130.0551 C5H10N2S+ 3 130.0559 -5.94
  131.0622 C2H13NO3S+ 4 131.0611 8.66
  132.0434 C6H4N4+ 5 132.043 2.54
  138.0905 C8H12NO+ 1 138.0913 -6.3
  139.0934 C7[13]CH12NO+ 1 139.0945 -7.91
  146.0492 C2H12NO4S+ 4 146.0482 7.41
  147.0581 C5H11N2OS+ 3 147.0587 -4.08
  148.0744 C7H8N4+ 6 148.0743 0.4
  149.1068 CH17N4O2S+ 4 149.1067 0.57
  191.1161 C8H17NO4+ 5 191.1152 4.49
  192.0462 C8H8N4S+ 6 192.0464 -1.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  110.0962 620 99
  121.0725 304 48
  123.0666 324 51
  125.0043 612 98
  129.0473 460 73
  130.0551 1424 228
  131.0622 400 64
  132.0434 348 55
  138.0905 6232 999
  139.0934 496 79
  146.0492 748 119
  147.0581 316 50
  148.0744 360 57
  149.1068 340 54
  191.1161 600 96
  192.0462 364 58
//