MassBank Record: KO003965



 Ranitidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO003965
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID R041

CH$NAME: Ranitidine CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H22N4O3S CH$EXACT_MASS: 314.14126 CH$SMILES: CNC(NCCSCc(c1)oc(CN(C)C)c1)=C[N+1]([O-1])=O CH$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$LINK: KEGG C07791 CH$LINK: PUBCHEM SID:9993 CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 315 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0faj-2900000000-e412e77b79750d8bb513 PK$NUM_PEAK: 130 PK$PEAK: m/z int. rel.int. 43.900 242574.5 3 45.900 103960.5 1 55.400 267327.0 3 56.100 445545.0 5 57.200 316832.0 3 58.400 490099.5 5 60.100 128713.0 1 61.200 623763.0 7 62.700 19802.0 1 66.900 118812.0 1 68.200 504951.0 5 69.000 460396.5 5 70.000 108911.0 1 71.200 985149.5 10 71.900 306931.0 3 73.200 202970.5 2 75.100 54455.5 1 76.200 39604.0 1 77.100 64356.5 1 79.000 153465.5 2 80.100 118812.0 1 81.000 8420800.5 88 82.100 648515.5 7 83.200 2663369.0 28 84.200 5089114.0 53 85.000 1262377.5 13 85.900 574258.0 6 87.000 198020.0 2 88.100 3717825.5 39 89.100 460396.5 5 89.800 143564.5 2 90.900 485149.0 5 92.300 54455.5 1 93.000 267327.0 3 94.100 1163367.5 12 95.100 6292085.5 66 96.200 420792.5 4 97.000 19915861.5 208 98.000 48331731.5 506 99.000 1014852.5 11 100.000 108911.0 1 101.000 2782181.0 29 102.100 89415931.0 935 102.900 153465.5 2 104.100 99010.0 1 105.000 74257.5 1 105.800 351485.5 4 107.000 5995055.5 63 108.200 1480199.5 15 109.300 1589110.5 17 110.300 13925756.5 146 111.200 599010.5 6 112.000 99010.0 1 113.100 1277229.0 13 114.200 1509902.5 16 115.200 1683170.0 18 116.100 84158.5 1 117.200 2777230.5 29 118.000 3123765.5 33 119.400 366337.0 4 120.300 361386.5 4 121.200 2915844.5 30 122.300 455446.0 5 123.200 569307.5 6 124.300 10856446.5 114 125.100 69861456.0 731 125.900 440594.5 5 127.200 465347.0 5 128.100 79208.0 1 129.000 2737626.5 29 130.100 95509996.5 999 131.200 559406.5 6 131.900 752476.0 8 133.200 1009902.0 11 134.200 519802.5 5 135.100 7712879.0 81 136.200 1019803.0 11 137.100 891090.0 9 138.100 2470299.5 26 139.100 257426.0 3 140.200 257426.0 3 141.200 44554.5 1 142.200 103960.5 1 143.000 99010.0 1 144.100 722773.0 8 145.200 900991.0 9 146.100 767327.5 8 147.200 2163368.5 23 148.200 8648523.5 90 149.100 2311883.5 24 150.200 752476.0 8 151.200 707921.5 7 151.900 544555.0 6 153.100 2400992.5 25 154.100 762377.0 8 155.900 19802.0 1 158.100 178218.0 2 159.100 648515.5 7 159.900 628713.5 7 161.300 158416.0 2 162.300 118812.0 1 163.300 3737627.5 39 164.300 3044557.5 32 165.200 8673276.0 91 166.300 133663.5 1 167.300 3118815.0 33 169.200 108911.0 1 170.300 1861388.0 19 173.100 59406.0 1 174.200 118812.0 1 174.600 74257.5 1 176.100 16945561.5 177 177.100 7455453.0 78 178.300 3074260.5 32 179.200 277228.0 3 180.000 118812.0 1 181.200 4881193.0 51 189.500 74257.5 1 191.400 8163374.5 85 192.200 3227726.0 34 193.300 1470298.5 15 194.200 544555.0 6 195.000 371287.5 4 196.200 193069.5 2 205.000 74257.5 1 205.500 69307.0 1 207.300 376238.0 4 209.300 772278.0 8 223.400 797030.5 8 224.500 633664.0 7 //