MassBank Record: AU111505

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Ranitidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU111505
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.07
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 1115

CH$NAME: Ranitidine CH$NAME: (E)-1-N`-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H22N4O3S CH$EXACT_MASS: 314.1412616 CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+ CH$LINK: CAS 66357-35-5 CH$LINK: CHEBI 8776 CH$LINK: KEGG D00422 CH$LINK: PUBCHEM CID:3001055 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N CH$LINK: CHEMSPIDER 2272523
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.2 min AC$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 315.1486 MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485 MS$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: splash10-004j-0900000000-fd0ea2e984b4ce58b9df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.0481 C5H5N3+ 2 107.0478 3.03 114.0363 C5H8NS+ 3 114.0372 -8.04 115.0319 C4H7N2S+ 2 115.0324 -4.41 117.0473 C4H9N2S+ 3 117.0481 -6.94 117.0562 H11N3O2S+ 4 117.0566 -4.17 118.0323 C4H8NOS+ 2 118.0321 1.5 118.0645 H12N3O2S+ 4 118.0645 0.12 119.0476 C6H5N3+ 4 119.0478 -2.01 119.0589 C4H9NO3+ 4 119.0577 10.24 119.0675 C3H9N3O2+ 1 119.0689 -12.19 120.0441 C7H6NO+ 3 120.0444 -2.73 120.0674 C7H8N2+ 3 120.0682 -6.69 120.0797 H14N3O2S+ 4 120.0801 -3.13 122.0597 C7H8NO+ 3 122.06 -2.97 122.0802 C2H10N4O2+ 2 122.0798 3.03 122.095 H16N3O2S+ 5 122.0958 -6.34 123.0249 C7H7S+ 3 123.0263 -11.76 123.0653 C5H7N4+ 3 123.0665 -9.61 123.0911 C7H11N2+ 3 123.0917 -4.85 124.0325 C7H8S+ 3 124.0341 -13.29 124.0748 C5H8N4+ 2 124.0743 3.67 125.0049 C6H5OS+ 3 125.0056 -5.32 126.009 C3[13]CH3N3S+ 1 126.0081 6.85 126.0363 C6H8NS+ 3 126.0372 -6.83 127.0208 C6H7OS+ 2 127.0212 -3.28 127.0731 C5H9N3O+ 2 127.074 -7.11 129.047 C5H9N2S+ 4 129.0481 -8.7 131.0265 C4H7N2OS+ 2 131.0274 -6.42 131.06 H11N4O2S+ 4 131.0597 2.14 133.0753 H13N4O2S+ 4 133.0754 -0.88 134.0171 C8H6S+ 3 134.0185 -9.96 134.0588 C6H6N4+ 4 134.0587 0.83 134.082 C5H12NO3+ 5 134.0812 6.37 135.0252 C8H7S+ 3 135.0263 -8.03 135.0907 H15N4O2S+ 5 135.091 -2.68 136.0202 C7H6NS+ 4 136.0215 -9.81 136.0744 C6H8N4+ 4 136.0743 0.26 137.0047 C5H3N3S+ 3 137.0042 3.62 137.0831 H15N3O3S+ 4 137.0829 1.77 137.1064 H17N4O2S+ 5 137.1067 -2.1 138.0117 C5H4N3S+ 5 138.012 -2.16 138.0357 C4H10O3S+ 4 138.0345 8.74 138.0909 H16N3O3S+ 4 138.0907 1.18 139.0314 C6H7N2S+ 4 139.0324 -7.31 140.0359 CH8N4O2S+ 5 140.0362 -2.74 140.0513 C4H12O3S+ 4 140.0502 7.87 142.0423 C10H6O+ 5 142.0413 6.63 144.0666 CH12N4O2S+ 5 144.0675 -6.6 145.0419 C5H9N2OS+ 3 145.043 -7.65 145.0754 CH13N4O2S+ 4 145.0754 0.05 146.0598 C9H8NO+ 4 146.06 -1.53 146.0818 C6H12NO3+ 5 146.0812 4.13 147.0543 H11N4O3S+ 3 147.0546 -2.28 147.0667 C7H7N4+ 5 147.0665 1.11 147.0908 CH15N4O2S+ 5 147.091 -1.26 148.0745 C7H8N4+ 5 148.0743 0.99 149.0704 H13N4O3S+ 2 149.0703 0.48 149.106 CH17N4O2S+ 5 149.1067 -4.58 150.0361 C8H8NS+ 4 150.0372 -7.34 150.09 C7H10N4+ 5 150.09 -0.08 150.1131 C6H16NO3+ 5 150.1125 4 151.0198 C6H5N3S+ 5 151.0199 -0.57 151.0433 C5H11O3S+ 4 151.0423 6.39 152.0255 C11H4O+ 4 152.0257 -1 152.0523 C8H10NS+ 4 152.0528 -3.73 153.0369 C8H9OS+ 3 153.0369 0.27 153.0472 C7H9N2S+ 4 153.0481 -6.09 154.0529 C10H6N2+ 5 154.0525 2.06 159.0448 C10H7O2+ 4 159.0441 4.39 159.0902 C2H15N4O2S+ 5 159.091 -5.08 160.0495 C8H6N3O+ 2 160.0505 -6.22 160.0748 C2H14N3O3S+ 5 160.075 -1.18 160.0955 C5H12N4O2+ 3 160.0955 0.25 161.0694 CH13N4O3S+ 3 161.0703 -5.36 161.0792 C5H11N3O3+ 3 161.0795 -1.76 161.1058 C2H17N4O2S+ 5 161.1067 -5.73 162.0766 CH14N4O3S+ 3 162.0781 -9.04 163.0857 CH15N4O3S+ 3 163.0859 -1.68 163.1222 C2H19N4O2S+ 5 163.1223 -0.67 164.0144 C6H4N4S+ 5 164.0151 -4.18 164.0518 C9H10NS+ 4 164.0528 -6.62 165.101 CH17N4O3S+ 3 165.1016 -3.3 166.0312 C6H6N4S+ 5 166.0308 2.68 166.0558 C8H10N2S+ 3 166.0559 -0.72 166.1044 C4H14N4O3+ 3 166.106 -10 167.0627 C8H11N2S+ 4 167.0637 -6.15 168.0658 C8H10NO3+ 5 168.0655 1.86 173.1069 C3H17N4O2S+ 6 173.1067 1.54 174.0925 C6H14N4S+ 5 174.0934 -4.82 175.0851 C2H15N4O3S+ 3 175.0859 -4.76 176.0488 C5H10N3O2S+ 5 176.0488 -0.22 176.0942 C10H12N2O+ 4 176.0944 -1.4 177.1011 C2H17N4O3S+ 3 177.1016 -2.59 178.031 C7H6N4S+ 5 178.0308 1.27 179.1181 C10H15N2O+ 3 179.1179 1.37 180.0272 C6H4N4O3+ 3 180.0278 -3.24 180.0478 C9H10NOS+ 4 180.0478 0.07 181.0783 C9H13N2S+ 4 181.0794 -5.83 182.0822 C9H12NO3+ 5 182.0812 5.4 189.1019 C3H17N4O3S+ 4 189.1016 1.63 191.1171 C3H19N4O3S+ 4 191.1172 -0.68 192.0463 C8H8N4S+ 5 192.0464 -0.63 192.1229 C6H16N4O3+ 3 192.1217 6.18 193.0508 C11H5N4+ 5 193.0509 -0.52 194.0624 C8H10N4S+ 5 194.0621 1.52 195.094 C10H15N2S+ 4 195.095 -5.17 209.0735 C10H13N2OS+ 3 209.0743 -3.73 223.0889 C11H15N2OS+ 2 223.09 -4.64 PK$NUM_PEAK: 108 PK$PEAK: m/z int. rel.int. 107.0481 672 9 114.0363 392 5 115.0319 980 13 117.0473 3028 41 117.0562 1760 23 118.0323 788 10 118.0645 6604 89 119.0476 1112 15 119.0589 2192 29 119.0675 884 12 120.0441 828 11 120.0674 1672 22 120.0797 3344 45 122.0597 2136 29 122.0802 2556 34 122.095 524 7 123.0249 2488 33 123.0653 440 5 123.0911 1200 16 124.0325 864 11 124.0748 3212 43 125.0049 73400 999 126.009 5224 71 126.0363 472 6 127.0208 804 10 127.0731 504 6 129.047 10060 136 131.0265 832 11 131.06 3680 50 133.0753 4340 59 134.0171 548 7 134.0588 5008 68 134.082 2952 40 135.0252 2796 38 135.0907 34724 472 136.0202 748 10 136.0744 2364 32 137.0047 1384 18 137.0831 716 9 137.1064 3316 45 138.0117 804 10 138.0357 1240 16 138.0909 828 11 139.0314 2512 34 140.0359 468 6 140.0513 1740 23 142.0423 772 10 144.0666 636 8 145.0419 724 9 145.0754 1328 18 146.0598 3256 44 146.0818 772 10 147.0543 1780 24 147.0667 4996 67 147.0908 5428 73 148.0745 49196 669 149.0704 12172 165 149.106 2668 36 150.0361 4616 62 150.09 1208 16 150.1131 504 6 151.0198 6012 81 151.0433 1012 13 152.0255 1016 13 152.0523 1388 18 153.0369 756 10 153.0472 1000 13 154.0529 872 11 159.0448 3536 48 159.0902 1764 24 160.0495 384 5 160.0748 3168 43 160.0955 520 7 161.0694 832 11 161.0792 652 8 161.1058 964 13 162.0766 1184 16 163.0857 18760 255 163.1222 1104 15 164.0144 764 10 164.0518 900 12 165.101 8172 111 166.0312 560 7 166.0558 572 7 166.1044 736 10 167.0627 5144 70 168.0658 580 7 173.1069 436 5 174.0925 408 5 175.0851 444 6 176.0488 2108 28 176.0942 852 11 177.1011 20364 277 178.031 11056 150 179.1181 428 5 180.0272 368 5 180.0478 556 7 181.0783 4204 57 182.0822 384 5 189.1019 520 7 191.1171 4444 60 192.0463 5520 75 192.1229 496 6 193.0508 1052 14 194.0624 1612 21 195.094 656 8 209.0735 780 10 223.0889 1280 17 //