MassBank Record: AU111504

Home Search Record Index Data Privacy Imprint


Ranitidine; 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
metabolomics-usi visualisation

ACCESSION: AU111504
RECORD_TITLE: Ranitidine; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.2 min AC$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 315.1485 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: splash10-0059-0900000000-a889fa5e489d1d1c27fc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0322 C4H7N2S+ 2 115.0324 -1.92 117.0476 C4H9N2S+ 2 117.0481 -3.84 118.0316 C4H8NOS+ 2 118.0321 -3.91 118.0648 C8H8N+ 4 118.0651 -2.49 120.0676 C7H8N2+ 3 120.0682 -4.92 120.0793 H14N3O2S+ 5 120.0801 -6.88 122.0587 C5H6N4+ 3 122.0587 -0.13 122.0816 C4H12NO3+ 3 122.0812 3.16 123.0252 C7H7S+ 2 123.0263 -9.1 123.091 C7H11N2+ 3 123.0917 -5.35 124.0747 C5H8N4+ 2 124.0743 2.99 125.0048 C4H3N3S+ 3 125.0042 4.92 127.0004 C6H5O[34]S+ 1 127.0019 -12.01 127.0198 C4H5N3S+ 4 127.0199 -0.66 129.0474 C5H9N2S+ 3 129.0481 -5.47 130.0551 C5H10N2S+ 3 130.0559 -6.46 131.0587 C4[13]CH10N2S+ 1 131.0598 -8.51 132.0435 H10N3O3S+ 4 132.0437 -1.46 132.0795 CH14N3O2S+ 5 132.0801 -5.04 133.0511 C6H5N4+ 4 133.0509 1.44 133.0748 H13N4O2S+ 5 133.0754 -3.99 134.0571 C3H8N3O3+ 4 134.056 8.39 134.0823 H14N4O2S+ 5 134.0832 -6.39 135.0249 C8H7S+ 3 135.0263 -10.36 135.0907 H15N4O2S+ 5 135.091 -2.08 136.0745 C6H8N4+ 4 136.0743 0.84 137.0048 C5H3N3S+ 3 137.0042 4.25 137.0822 C6H9N4+ 4 137.0822 0.07 137.1061 H17N4O2S+ 5 137.1067 -4.31 138.0125 C5H4N3S+ 4 138.012 3.54 138.0355 C4H10O3S+ 4 138.0345 7.26 138.0903 C6H10N4+ 5 138.09 2.47 139.0318 C6H7N2S+ 3 139.0324 -4.87 140.0523 C7H10NS+ 3 140.0528 -4.16 143.0628 C6H11N2S+ 4 143.0637 -6.49 145.042 C5H9N2OS+ 3 145.043 -7.2 145.0753 CH13N4O2S+ 5 145.0754 -0.43 146.0587 C7H6N4+ 4 146.0587 -0.13 146.0817 C6H12NO3+ 5 146.0812 3.9 147.0669 CH13N3O3S+ 5 147.0672 -2.28 147.09 CH15N4O2S+ 5 147.091 -6.88 148.0747 C7H8N4+ 5 148.0743 2.12 149.0705 H13N4O3S+ 2 149.0703 1.15 149.1057 CH17N4O2S+ 5 149.1067 -6.2 150.0361 C8H8NS+ 4 150.0372 -7.36 150.0902 C7H10N4+ 5 150.09 1.4 151.0201 C6H5N3S+ 4 151.0199 1.28 152.0263 C11H4O+ 5 152.0257 4.11 152.0513 C5H12O3S+ 4 152.0502 7.64 153.0358 C6H7N3S+ 4 153.0355 1.54 153.0452 C4H11NO3S+ 5 153.0454 -1.26 154.054 C4H12NO3S+ 4 154.0532 4.95 159.0454 C5H9N3OS+ 4 159.0461 -4.44 159.0905 C2H15N4O2S+ 5 159.091 -3.2 160.0748 C2H14N3O3S+ 5 160.075 -1.27 160.098 C2H16N4O2S+ 5 160.0988 -5.6 161.1056 C7H15NO3+ 5 161.1046 6.17 163.1219 C2H19N4O2S+ 5 163.1223 -2.83 164.0516 C9H10NS+ 4 164.0528 -7.82 164.0928 CH16N4O3S+ 3 164.0938 -5.95 165.1009 CH17N4O3S+ 3 165.1016 -3.95 167.0628 C8H11N2S+ 4 167.0637 -5.8 168.0665 C7[13]CH11N2S+ 1 168.0676 -7 170.0612 C6H10N4S+ 5 170.0621 -4.83 177.1013 C2H17N4O3S+ 3 177.1016 -1.56 178.0311 C7H6N4S+ 5 178.0308 1.75 179.1155 C5H15N4O3+ 3 179.1139 9.39 180.0462 C7H8N4S+ 5 180.0464 -1.04 181.0782 C9H13N2S+ 4 181.0794 -6.71 182.0802 C8[13]CH13N2S+ 1 182.0833 -16.83 191.1169 C3H19N4O3S+ 3 191.1172 -1.98 193.0537 C8H9N4S+ 5 193.0542 -2.81 194.0615 C8H10N4S+ 5 194.0621 -2.81 195.0938 C10H15N2S+ 4 195.095 -6.34 207.0923 C8H17NO3S+ 5 207.0924 -0.32 209.0732 C10H13N2OS+ 3 209.0743 -5.26 223.0894 C11H15N2OS+ 2 223.09 -2.53 224.0963 C11H16N2OS+ 2 224.0978 -6.49 PK$NUM_PEAK: 78 PK$PEAK: m/z int. rel.int. 115.0322 1480 9 117.0476 2972 18 118.0316 2396 14 118.0648 2676 16 120.0676 848 5 120.0793 2028 12 122.0587 2028 12 122.0816 2744 17 123.0252 1488 9 123.091 1116 6 124.0747 7912 49 125.0048 160652 999 127.0004 6312 39 127.0198 1052 6 129.0474 8616 53 130.0551 110980 690 131.0587 7508 46 132.0435 12004 74 132.0795 1200 7 133.0511 12576 78 133.0748 3000 18 134.0571 3428 21 134.0823 1956 12 135.0249 3432 21 135.0907 38208 237 136.0745 3116 19 137.0048 1200 7 137.0822 2296 14 137.1061 2112 13 138.0125 1464 9 138.0355 804 4 138.0903 3832 23 139.0318 1400 8 140.0523 1232 7 143.0628 904 5 145.042 2932 18 145.0753 940 5 146.0587 1432 8 146.0817 1524 9 147.0669 9424 58 147.09 4424 27 148.0747 60560 376 149.0705 17536 109 149.1057 2300 14 150.0361 2836 17 150.0902 1640 10 151.0201 5744 35 152.0263 1452 9 152.0513 1768 10 153.0358 3340 20 153.0452 1828 11 154.054 2044 12 159.0454 4388 27 159.0905 1524 9 160.0748 3308 20 160.098 1040 6 161.1056 1160 7 163.1219 2872 17 164.0516 948 5 164.0928 11284 70 165.1009 28128 174 167.0628 12280 76 168.0665 936 5 170.0612 2760 17 177.1013 44704 277 178.0311 12868 80 179.1155 1212 7 180.0462 864 5 181.0782 14904 92 182.0802 1888 11 191.1169 33316 207 193.0537 4896 30 194.0615 5004 31 195.0938 852 5 207.0923 868 5 209.0732 3544 22 223.0894 4156 25 224.0963 1632 10 //