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MassBank Record: AU219403

Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU219403
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 331.1439
MS$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$SPLASH: splash10-0059-0900000000-0bb7a84c98c1d4d98ef9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0473 C4H9N2S+ 2 117.0481 -6.37
  118.0315 C4H8NOS+ 3 118.0321 -5.34
  121.0751 C7H9N2+ 3 121.076 -7.5
  125.0048 C4H3N3S+ 2 125.0042 4.99
  127.0009 C6H5O[34]S+ 1 127.0019 -7.57
  129.0475 C5H9N2S+ 2 129.0481 -4.94
  130.0553 C5H10N2S+ 2 130.0559 -4.74
  131.0591 C4[13]CH10N2S+ 1 131.0598 -5.26
  133.0514 H11N3O3S+ 5 133.0516 -0.87
  135.0255 C8H7S+ 3 135.0263 -5.6
  135.0907 H15N4O2S+ 4 135.091 -2.45
  136.0742 C6H8N4+ 6 136.0743 -1.07
  144.0757 C5H10N3O2+ 2 144.0768 -6.98
  145.0418 C5H9N2OS+ 4 145.043 -8.01
  146.0494 C2H12NO4S+ 4 146.0482 8.64
  147.0217 C4H7N2O2S+ 3 147.0223 -3.71
  147.0582 C5H11N2OS+ 3 147.0587 -3.44
  149.0706 H13N4O3S+ 4 149.0703 2.18
  151.02 C6H5N3S+ 4 151.0199 0.58
  152.0278 C6H6N3S+ 4 152.0277 0.37
  153.0359 C6H7N3S+ 3 153.0355 2.76
  154.039 C5[13]CH7N3S+ 1 154.0394 -2.56
  154.0551 C7H10N2S+ 3 154.0559 -5.49
  163.0857 CH15N4O3S+ 5 163.0859 -1.45
  165.1014 CH17N4O3S+ 5 165.1016 -1.32
  167.0626 C8H11N2S+ 4 167.0637 -6.78
  168.0649 C7[13]CH11N2S+ 1 168.0676 -16.58
  170.0624 C6H10N4S+ 5 170.0621 1.94
  171.0648 C5[13]CH10N4S+ 1 171.066 -6.83
  176.0481 C5H10N3O2S+ 5 176.0488 -4.25
  178.0327 C9H8NOS+ 3 178.0321 3.41
  178.1087 C2H18N4O3S+ 5 178.1094 -4.1
  181.0786 C9H13N2S+ 4 181.0794 -4.49
  182.0816 C8[13]CH13N2S+ 1 182.0833 -9.24
  191.1171 C3H19N4O3S+ 5 191.1172 -0.6
  194.0602 C13H8NO+ 7 194.06 0.9
  195.0704 C8H11N4S+ 5 195.0699 2.78
  207.0936 C8H17NO3S+ 3 207.0924 5.91
  209.0731 C10H13N2OS+ 4 209.0743 -5.65
  223.0897 C11H15N2OS+ 3 223.09 -1
  224.0971 C11H16N2OS+ 3 224.0978 -2.93
  270.0907 C11H16N3O3S+ 2 270.0907 0.11
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  117.0473 3368 9
  118.0315 4848 12
  121.0751 7352 19
  125.0048 321256 860
  127.0009 9640 25
  129.0475 10284 27
  130.0553 358600 960
  131.0591 18416 49
  133.0514 3160 8
  135.0255 2436 6
  135.0907 16688 44
  136.0742 2124 5
  144.0757 13728 36
  145.0418 5936 15
  146.0494 3528 9
  147.0217 1944 5
  147.0582 8548 22
  149.0706 6960 18
  151.02 2016 5
  152.0278 3304 8
  153.0359 19408 51
  154.039 1992 5
  154.0551 4556 12
  163.0857 12996 34
  165.1014 94312 252
  167.0626 23908 64
  168.0649 2128 5
  170.0624 23836 63
  171.0648 2344 6
  176.0481 373144 999
  178.0327 6016 16
  178.1087 17572 47
  181.0786 43672 116
  182.0816 5048 13
  191.1171 132928 355
  194.0602 6756 18
  195.0704 5440 14
  207.0936 2404 6
  209.0731 4056 10
  223.0897 6408 17
  224.0971 68964 184
  270.0907 2296 6
//

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