ACCESSION: MSBNK-Athens_Univ-AU219302
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$FOCUSED_ION: BASE_PEAK 331.1431
MS$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$SPLASH: splash10-000i-0900000000-fbee14f4829a4154af9f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0961 C7H12N+ 2 110.0964 -3.21
  130.0556 C5H10N2S+ 2 130.0559 -2.81
  138.0903 C6H10N4+ 5 138.09 1.83
  139.0934 C5[13]CH10N4+ 1 139.0922 8.63
  140.1006 C4[13]CH15O4+ 1 140.1004 1.8
  143.015 C4H5N3OS+ 3 143.0148 1.79
  144.0749 C5H10N3O2+ 1 144.0768 -12.76
  146.0503 C5H10N2OS+ 3 146.0508 -3.92
  156.1008 C6H12N4O+ 5 156.1006 1.69
  176.0478 C5H10N3O2S+ 5 176.0488 -5.72
  188.0725 C6H12N4OS+ 5 188.0726 -0.64
  192.0423 C10H8O4+ 6 192.0417 2.99
  194.0571 C10H10O4+ 6 194.0574 -1.42
  222.0807 C8H16NO4S+ 3 222.0795 5.56
  223.0855 C6H15N4O3S+ 4 223.0859 -2.11
  240.0936 C11H16N2O2S+ 2 240.0927 3.85
  268.0732 C11H14N3O3S+ 2 268.075 -6.96
  286.085 C11H16N3O4S+ 1 286.0856 -2.1
  331.1435 C13H23N4O4S+ 1 331.1435 0.29
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  110.0961 1472 6
  130.0556 6380 26
  138.0903 238740 999
  139.0934 29472 123
  140.1006 2288 9
  143.015 5580 23
  144.0749 2032 8
  146.0503 1904 7
  156.1008 4932 20
  176.0478 10408 43
  188.0725 7376 30
  192.0423 23608 98
  194.0571 1996 8
  222.0807 6044 25
  223.0855 1224 5
  240.0936 1732 7
  268.0732 1280 5
  286.085 4072 17
  331.1435 10364 43
//