MassBank Record: KO009223



 Ranitidine; LC-ESI-IT; MS3; m/z: 315/270; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009223
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS3; m/z: 315/270; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID R041
COMMENT: [MS2] KO009222

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: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 315/270 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0970000000-6f221899aeb04ea6420a PK$NUM_PEAK: 119 PK$PEAK: m/z int. rel.int. 80.0 20.75 1 81.2 80.05 1 82.3 43.26 1 83.1 183.47 1 85.2 399.41 3 86.1 67.76 1 87.1 11.08 1 88.1 3676.47 27 91.0 9.83 1 93.2 27.34 1 94.0 56.72 1 95.1 222.47 2 96.1 18.09 1 97.1 1241.74 9 98.1 1721.74 13 99.1 100.01 1 100.1 103.42 1 101.0 283.81 2 102.1 581.22 4 102.9 203.78 1 107.1 410.28 3 108.1 29.67 1 109.1 345.28 3 110.1 606.30 4 111.1 199.44 1 111.9 42.76 1 113.1 324.35 2 114.1 366.62 3 115.0 438.45 3 117.0 7618.32 56 118.0 323.31 2 119.0 58.96 1 120.0 55.55 1 121.2 214.69 2 122.1 99.34 1 123.0 30.00 1 124.1 25758.41 189 125.0 407.62 3 125.9 221.71 2 129.1 167.60 1 130.0 2570.11 19 131.1 46.09 1 132.1 128.38 1 133.1 244.65 2 134.0 53.47 1 135.1 1531.93 11 136.1 1846.38 14 137.2 93.89 1 138.1 63.30 1 139.1 265.85 2 140.1 68.75 1 141.0 124.14 1 142.0 172.74 1 143.0 56.71 1 144.0 1722.72 13 145.0 920.46 7 146.0 139.17 1 147.1 264.00 2 148.1 939.94 7 149.0 394.15 3 150.1 1383.23 10 151.1 146.14 1 152.1 18.92 1 152.9 1494.99 11 154.1 865.43 6 158.1 76.34 1 159.2 98.73 1 160.1 277.73 2 161.1 370.75 3 162.1 66.92 1 163.2 404.07 3 164.1 12927.63 95 165.1 19922.59 146 166.0 1241.22 9 167.1 6025.48 44 168.0 26.46 1 168.9 56.72 1 170.1 529.76 4 173.1 523.32 4 174.1 15.67 1 175.2 51.01 1 176.0 12575.69 92 177.1 2238.76 16 178.1 2360.33 17 179.1 183.80 1 179.9 11.00 1 181.1 9516.95 70 182.0 397.89 3 185.9 71.42 1 188.0 2631.90 19 188.9 55.01 1 191.1 34237.42 251 192.1 1338.08 10 193.0 7446.63 55 194.0 247.52 2 195.1 6142.95 45 196.1 941.19 7 197.1 652.14 5 205.0 239.23 2 206.0 198.10 1 207.1 540.02 4 208.0 11.33 1 209.0 589.09 4 210.0 4344.96 32 211.1 355.35 3 212.1 13.21 1 213.0 228.90 2 222.0 253.94 2 223.1 4305.66 32 224.1 136206.93 999 225.1 1468.49 11 227.0 68.22 1 238.2 8.92 1 239.0 392.82 3 240.1 1283.98 9 241.1 59.63 1 252.0 55.59 1 270.1 700.50 5 355.4 40.13 1 //