MassBank Record: KO009227



 Ranitidine; LC-ESI-IT; MS4; m/z: 315/224/191; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009227
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS4; m/z: 315/224/191; [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: [MS3] KO009224

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 MS4 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.60/0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 315/224/191 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-052f-0900000000-14196f34248aa3cac7fc PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 58.2 11.79 29 68.2 10.90 27 77.1 9.19 23 81.1 31.19 77 95.1 1.00 2 97.0 2.00 5 107.1 256.59 637 110.1 17.79 44 118.2 14.30 35 132.1 2.80 7 146.1 17.28 43 148.0 126.98 315 149.1 4.10 10 163.1 19.60 49 173.0 12.31 31 174.1 18.91 47 191.1 47.89 119 192.0 402.47 999 //