MassBank Record: KO002633



 Cimetidine; 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: KO002633
RECORD_TITLE: Cimetidine; 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 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 POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 253 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aos-2910000000-c696b6aba5edd10fe848 PK$NUM_PEAK: 59 PK$PEAK: m/z int. rel.int. 57.200 188119.0 1 58.400 39604.0 1 59.100 29703.0 1 71.200 247525.0 1 72.100 118812.0 1 78.200 559406.5 2 81.900 133663.5 1 82.100 242574.5 1 84.200 69307.0 1 90.200 24752.5 1 95.000 122782301.0 508 97.000 74257.5 1 99.000 8168325.0 34 100.300 79208.0 1 100.900 74257.5 1 102.000 34653.5 1 102.800 7519809.5 31 105.200 34653.5 1 106.400 39604.0 1 112.200 64356.5 1 114.300 44554.5 1 115.200 173267.5 1 117.100 229460625.5 950 118.200 103960.5 1 119.100 44554.5 1 121.200 257426.0 1 122.900 1004951.5 4 124.100 693070.0 3 125.200 415842.0 2 128.100 3326736.0 14 129.000 202970.5 1 130.800 39604.0 1 131.800 752476.0 3 137.200 148515.0 1 137.500 24752.5 1 138.800 19802.0 1 140.200 242574.5 1 142.000 425743.0 2 151.200 168317.0 1 155.200 2910894.0 12 159.100 241312122.5 999 170.400 198020.0 1 172.200 12910904.0 53 177.100 44554.5 1 180.300 34653.5 1 181.900 24752.5 1 182.300 49505.0 1 183.400 54455.5 1 189.300 49505.0 1 189.700 24752.5 1 193.300 1242575.5 5 197.300 1094060.5 5 208.100 29703.0 1 211.300 18445563.0 76 218.100 79208.0 1 221.200 54455.5 1 222.200 1623764.0 7 236.400 183168.5 1 253.400 88326821.0 366 //