ACCESSION: MSBNK-Athens_Univ-AU219401
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 2194

CH$NAME: Ranitidine-N-oxide
CH$NAME: Ranitidine N-oxide
CH$NAME: N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₂N₄O₄S
CH$EXACT_MASS: 330.1361762
CH$SMILES: CN\C(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS 73857-20-2
CH$LINK: CHEBI 83498
CH$LINK: PUBCHEM CID:3033888
CH$LINK: INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER 2298463

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 3.3 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$FOCUSED_ION: BASE_PEAK 331.1437
MS$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$SPLASH: splash10-0089-0189000000-cfe56130238185e97f46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  124.075 C7H10NO+ 1 124.0757 -5.9
  144.0758 C5H10N3O2+ 1 144.0768 -6.9
  170.0625 C6H10N4S+ 5 170.0621 2.25
  176.0481 C5H10N3O2S+ 5 176.0488 -4.12
  225.1035 C8H19NO4S+ 4 225.1029 2.51
  270.0908 C11H16N3O3S+ 2 270.0907 0.54
  271.0943 C10[13]CH16N3O3S+ 1 271.0934 3.32
  272.0881 C11H16N3O3[34]S+ 1 272.0888 -2.57
  331.144 C13H23N4O4S+ 1 331.1435 1.58
  332.1468 C12[13]CH23N4O4S+ 1 332.1461 2.11
  333.1417 C13H23N4O4[34]S+ 1 333.1422 -1.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  124.075 62632 44
  144.0758 39224 28
  170.0625 7132 5
  176.0481 209068 147
  225.1035 10772 7
  270.0908 1350120 949
  271.0943 113964 80
  272.0881 34048 24
  331.144 1419884 999
  332.1468 163412 115
  333.1417 40760 29
//