MassBank Record: KO002636



 Cimetidine; 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: KO002636
RECORD_TITLE: Cimetidine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 253 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9100000000-f23125855effae49cbd8 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 32.300 44554.5 1 41.200 490099.5 4 42.200 371287.5 3 43.300 74257.5 1 44.100 633664.0 5 54.200 3871291.0 32 57.200 5589114.5 47 58.400 19802.0 1 61.000 9881198.0 82 65.900 59406.0 1 68.100 4896044.5 41 69.200 282178.5 2 70.100 69307.0 1 70.300 24752.5 1 72.300 29703.0 1 73.900 638614.5 5 75.000 14851.5 1 75.900 193069.5 2 76.800 54455.5 1 78.200 272277.5 2 79.100 173267.5 1 80.100 99010.0 1 80.900 29703.0 1 82.200 15965362.5 133 83.000 678218.5 6 83.900 49505.0 1 86.200 247525.0 2 88.200 34653.5 1 94.100 89109.0 1 95.100 119821902.0 999 96.000 108911.0 1 98.000 84158.5 1 99.100 9821792.0 82 100.500 29703.0 1 103.200 1168318.0 10 116.300 74257.5 1 117.000 18920811.0 158 118.800 19802.0 1 123.200 19802.0 1 125.000 99010.0 1 128.000 440594.5 4 131.900 64356.5 1 157.000 29703.0 1 159.100 133663.5 1 //