MassBank Record: KO001778



 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: KO001778
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 313 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-2900000000-417be0cb4c8a324c3ae4 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 33.100 272277.5 25 42.000 64356.5 6 46.100 846535.5 77 55.300 574258.0 52 57.100 34653.5 3 59.100 69307.0 6 60.200 2633666.0 239 66.700 64356.5 6 68.800 202970.5 18 73.000 69307.0 6 74.800 19802.0 2 78.900 69307.0 6 81.700 34653.5 3 82.700 19802.0 2 83.400 24752.5 2 85.200 301980.5 27 85.800 94059.5 9 87.000 49505.0 5 91.100 99010.0 9 92.100 79208.0 7 93.400 19802.0 2 94.400 34653.5 3 97.000 247525.0 23 98.400 84158.5 8 99.000 74257.5 7 102.000 54455.5 5 105.800 133663.5 12 106.500 39604.0 4 107.900 39604.0 4 108.800 64356.5 6 111.300 262376.5 24 112.000 10990110.0 999 114.700 39604.0 4 116.000 4292083.5 390 120.700 34653.5 3 122.400 74257.5 7 123.900 118812.0 11 124.900 341584.5 31 125.900 415842.0 38 126.800 202970.5 18 128.900 44554.5 4 135.600 39604.0 4 135.900 158416.0 14 136.700 19802.0 2 139.100 34653.5 3 140.000 356436.0 32 142.100 2693072.0 245 153.000 297030.0 27 155.200 559406.5 51 167.400 19802.0 2 169.900 1955447.5 178 //