MassBank Record: KO001776



 Ranitidine; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001776
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 313 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-006x-0900000000-26410712c1d9fca3970f PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 45.800 69307.0 2 60.100 252475.5 7 90.800 103960.5 3 99.800 94059.5 2 106.100 29703.0 1 112.100 1326734.0 35 112.700 34653.5 1 116.200 8980207.0 238 123.800 44554.5 1 125.100 64356.5 2 128.300 59406.0 2 128.900 133663.5 4 131.800 24752.5 1 132.500 19802.0 1 136.000 44554.5 1 141.900 37663404.0 999 144.500 19802.0 1 145.100 29703.0 1 145.300 14851.5 1 152.200 148515.0 4 153.100 202970.5 5 155.000 44554.5 1 170.100 37539641.5 996 176.200 168317.0 4 179.000 24752.5 1 190.900 14851.5 1 195.500 133663.5 4 213.400 321782.5 9 223.300 39604.0 1 230.900 34653.5 1 252.900 460396.5 12 254.800 44554.5 1 279.100 99010.0 3 313.500 4554460.0 121 //