MassBank Record: KO009226



 Ranitidine; LC-ESI-IT; MS3; m/z: 315/124; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009226
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS3; m/z: 315/124; [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 0.80/0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 315/124 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00e9-4900000000-350ded3a1f334f8103b1 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 81.1 45.25 245 83.1 68.56 371 106.0 0.83 4 123.1 1.49 8 124.1 184.63 999 125.1 30.15 163 //