MassBank Record: KO002635



 Cimetidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002635
RECORD_TITLE: Cimetidine; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 253 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-9200000000-6f64d37f41bf3bddd538 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 31.700 29703.0 1 41.100 89109.0 1 41.900 74257.5 1 42.300 19802.0 1 44.200 272277.5 1 53.000 14851.5 1 54.100 1599011.5 6 57.200 5797035.5 22 59.000 24752.5 1 61.100 9306940.0 36 66.300 29703.0 1 68.100 2460398.5 9 69.100 217822.0 1 69.900 113861.5 1 72.000 59406.0 1 73.700 202970.5 1 76.100 183168.5 1 77.300 84158.5 1 78.100 1742576.0 7 78.800 326733.0 1 79.900 217822.0 1 80.400 34653.5 1 82.100 22534676.0 86 83.200 1009902.0 4 84.200 163366.5 1 86.200 212871.5 1 88.100 133663.5 1 91.300 24752.5 1 93.600 54455.5 1 95.100 260416102.0 999 96.200 168317.0 1 97.200 94059.5 1 99.000 52321834.5 201 100.100 346535.0 1 101.200 39604.0 1 102.900 4495054.0 17 104.300 14851.5 1 105.800 34653.5 1 106.300 39604.0 1 108.000 24752.5 1 110.900 24752.5 1 115.000 163366.5 1 116.100 193069.5 1 117.100 81173348.5 311 118.200 123762.5 1 118.900 44554.5 1 121.000 113861.5 1 123.200 84158.5 1 125.100 405941.0 2 128.100 2643567.0 10 130.900 311881.5 1 132.100 569307.5 2 140.400 153465.5 1 141.900 158416.0 1 155.100 272277.5 1 157.900 29703.0 1 159.100 7707928.5 30 //