MassBank Record: AU219404



 Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU219404
RECORD_TITLE: Ranitidine-N-oxide; LC-ESI-QTOF; MS2; CE: 40 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 40 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 331.1438 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-f1107f72400aed372b41 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0321 C4H7N2S+ 1 115.0324 -2.68 117.0481 C4H9N2S+ 1 117.0481 0.3 118.0315 C4H8NOS+ 3 118.0321 -5.17 118.0642 H12N3O2S+ 4 118.0645 -2.23 120.0805 C8H10N+ 3 120.0808 -2.27 122.0591 C5H6N4+ 4 122.0587 2.94 122.0817 C4H12NO3+ 3 122.0812 4.22 123.0261 C7H7S+ 2 123.0263 -1.52 124.075 C5H8N4+ 4 124.0743 5.3 125.0049 C4H3N3S+ 2 125.0042 5.35 127.0005 C6H5O[34]S+ 1 127.0019 -11.15 129.0473 C5H9N2S+ 3 129.0481 -6.31 130.0552 C5H10N2S+ 2 130.0559 -5.62 131.0594 C4[13]CH10N2S+ 1 131.0598 -3.61 133.0747 H13N4O2S+ 4 133.0754 -5.32 134.0584 C6H6N4+ 6 134.0587 -2.11 134.0826 H14N4O2S+ 4 134.0832 -4.6 135.0254 C8H7S+ 3 135.0263 -6.89 135.0908 H15N4O2S+ 4 135.091 -1.96 136.0744 C6H8N4+ 5 136.0743 0.54 137.0816 C6H9N4+ 6 137.0822 -4.1 137.1065 H17N4O2S+ 4 137.1067 -0.91 138.0129 C7H6OS+ 2 138.0134 -3.72 139.0309 C3H9NO3S+ 4 139.0298 8.4 140.0521 C7H10NS+ 4 140.0528 -5.06 145.0415 C2H11NO4S+ 4 145.0403 8.27 146.0588 C7H6N4+ 6 146.0587 0.99 146.0828 CH14N4O2S+ 4 146.0832 -2.75 147.0667 C7H7N4+ 6 147.0665 1.16 147.0909 CH15N4O2S+ 4 147.091 -1.09 148.0747 CH14N3O3S+ 5 148.075 -2.21 149.0705 H13N4O3S+ 4 149.0703 1.28 149.1062 CH17N4O2S+ 5 149.1067 -3.36 150.0361 C8H8NS+ 5 150.0372 -7.61 150.074 CH14N3O3[34]S+ 1 150.0714 17.3 150.0912 C9H12NO+ 6 150.0913 -1.05 151.0203 C6H5N3S+ 3 151.0199 2.64 152.0276 C6H6N3S+ 4 152.0277 -0.38 152.0522 C8H10NS+ 4 152.0528 -4.55 153.0357 C6H7N3S+ 4 153.0355 1.04 154.054 C4H12NO3S+ 4 154.0532 4.93 159.0449 C10H7O2+ 5 159.0441 5.23 159.0911 C2H15N4O2S+ 4 159.091 0.29 160.075 C2H14N3O3S+ 6 160.075 -0.16 160.0975 C7H14NO3+ 5 160.0968 4.05 161.1066 C2H17N4O2S+ 4 161.1067 -0.62 163.1224 C2H19N4O2S+ 4 163.1223 0.58 165.1012 CH17N4O3S+ 5 165.1016 -2.2 167.0628 C8H11N2S+ 4 167.0637 -5.88 168.0659 C7[13]CH11N2S+ 1 168.0676 -10.29 170.0629 C8H12NOS+ 4 170.0634 -3.05 177.1014 C2H17N4O3S+ 5 177.1016 -0.97 178.0313 C7H6N4S+ 5 178.0308 3.08 179.0362 C6[13]CH6N4S+ 1 179.0347 8.6 179.1155 C7H17NO4+ 5 179.1152 1.61 181.0785 C9H13N2S+ 4 181.0794 -4.72 182.082 C8[13]CH13N2S+ 1 182.0833 -7.01 191.1172 C3H19N4O3S+ 5 191.1172 -0.14 193.054 C8H9N4S+ 6 193.0542 -1.18 194.062 C8H10N4S+ 6 194.0621 -0.19 195.0948 C10H15N2S+ 4 195.095 -1.02 207.0934 C8H17NO3S+ 3 207.0924 4.82 209.0736 C10H13N2OS+ 4 209.0743 -3.51 223.0889 C11H15N2OS+ 3 223.09 -4.85 224.0971 C11H16N2OS+ 3 224.0978 -3.09 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 115.0321 1440 5 117.0481 3464 12 118.0315 3216 12 118.0642 2980 11 120.0805 2212 8 122.0591 1440 5 122.0817 3672 13 123.0261 1592 5 124.075 11612 43 125.0049 266696 999 127.0005 9480 35 129.0473 12392 46 130.0552 180532 676 131.0594 10432 39 133.0747 1744 6 134.0584 4784 17 134.0826 1400 5 135.0254 5344 20 135.0908 50412 188 136.0744 2684 10 137.0816 1380 5 137.1065 4032 15 138.0129 1820 6 139.0309 1720 6 140.0521 1672 6 145.0415 2972 11 146.0588 1664 6 146.0828 2148 8 147.0667 10644 39 147.0909 5080 19 148.0747 73024 273 149.0705 22188 83 149.1062 3580 13 150.0361 3032 11 150.074 1740 6 150.0912 1908 7 151.0203 7596 28 152.0276 2992 11 152.0522 1500 5 153.0357 5360 20 154.054 2744 10 159.0449 2536 9 159.0911 2428 9 160.075 3928 14 160.0975 1856 6 161.1066 1576 5 163.1224 3308 12 165.1012 66464 248 167.0628 13880 51 168.0659 1624 6 170.0629 3416 12 177.1014 61008 228 178.0313 15900 59 179.0362 1636 6 179.1155 1876 7 181.0785 25644 96 182.082 2388 8 191.1172 60584 226 193.054 7220 27 194.062 5972 22 195.0948 1588 5 207.0934 1656 6 209.0736 3872 14 223.0889 6524 24 224.0971 3876 14 //