MassBank Record: KO001779



 Ranitidine; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001779
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 313 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-5900000000-ca80edf051507a622e91 PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 33.100 257426.0 42 42.000 168317.0 27 46.100 876238.5 141 55.300 539604.5 87 56.900 39604.0 6 59.200 49505.0 8 60.200 2336636.0 377 65.200 79208.0 13 66.900 54455.5 9 69.200 148515.0 24 70.800 34653.5 6 72.900 99010.0 16 75.300 79208.0 13 79.000 74257.5 12 81.000 29703.0 5 82.300 64356.5 10 83.600 24752.5 4 85.000 361386.5 58 86.200 108911.0 18 86.600 54455.5 9 87.400 9901.0 2 90.900 29703.0 5 92.400 49505.0 8 94.000 34653.5 6 97.100 237624.0 38 99.200 39604.0 6 99.900 19802.0 3 106.000 103960.5 17 108.200 19802.0 3 109.200 39604.0 6 111.100 321782.5 52 112.000 6193075.5 999 113.500 34653.5 6 116.200 1321783.5 213 120.400 24752.5 4 120.900 39604.0 6 121.700 19802.0 3 124.300 103960.5 17 124.900 202970.5 33 125.800 202970.5 33 127.000 222772.5 36 136.300 34653.5 6 140.100 272277.5 44 142.000 287129.0 46 153.200 29703.0 5 154.800 227723.0 37 170.300 133663.5 22 //