MassBank Record: KO000546



 Cimetidine; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000546
RECORD_TITLE: Cimetidine; LC-ESI-QQ; MS2; CE:30 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 C208

CH$NAME: Cimetidine CH$COMPOUND_CLASS: N/A CH$FORMULA: C10H16N6S CH$EXACT_MASS: 252.11572 CH$SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N CH$IUPAC: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) CH$LINK: CHEBI 3699 CH$LINK: KEGG C06952
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 251 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-9000000000-c23b62afdf4dff8c43db PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 33.200 34653.5 1 41.100 336634.0 4 45.100 470297.5 5 55.200 1108912.0 12 59.100 188119.0 2 65.600 24752.5 1 75.900 39604.0 1 79.300 24752.5 1 96.200 99010.0 1 97.000 94871382.0 999 121.000 49505.0 1 123.000 3376241.0 36 136.900 19802.0 1 156.900 1668318.5 18 178.300 14851.5 1 183.000 54455.5 1 205.500 133663.5 1 251.600 282178.5 3 //