MassBank Record: KO008913



 Cimetidine; LC-ESI-IT; MS2; m/z: 253; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008913
RECORD_TITLE: Cimetidine; LC-ESI-IT; MS2; m/z: 253; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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 CH$LINK: INCHIKEY AQIXAKUUQRKLND-UHFFFAOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 253 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0aor-0900000000-9d38315a88e4b11bc9e7 PK$ANNOTATION: m/z struct. num formula mass 222.1 1 1 C9H12N5S 222.08134 211.1 0 1 C9H15N4S 211.10174 172.1 1 1 C7H14N3S 172.09084 159.1 1 1 C5H11N4S 159.07044 103.1 1 1 C3H7N2S 103.03299 95.1 1 1 C5H7N2 95.06092 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 74.2 372.93 1 76.5 367.22 1 78.1 1556.95 1 82.1 15780.68 6 83.2 139.73 1 86.0 82.17 1 86.9 161.73 1 88.1 730.39 1 95.1 236996.39 85 98.0 551.85 1 99.1 71689.70 26 100.1 2836.91 1 101.1 1934.43 1 103.1 173978.52 63 104.1 1660.61 1 110.0 1391.55 1 112.1 6879.44 2 115.1 611.37 1 116.1 1715.98 1 117.1 1645789.04 594 117.8 532.82 1 118.4 370.00 1 120.0 106.82 1 121.4 1700.75 1 125.1 998.80 1 127.0 1185.72 1 128.0 45697.71 16 129.0 4873.38 2 131.0 203.89 1 132.1 53570.73 19 135.0 1584.39 1 137.1 2185.12 1 142.0 15546.25 6 151.1 25942.09 9 155.0 24804.28 9 159.1 2769393.28 999 159.8 401.77 1 160.6 1690.99 1 170.1 2138.41 1 171.3 570.58 1 172.1 256933.81 93 192.0 286.14 1 193.1 53204.82 19 197.1 133877.99 48 204.0 560.83 1 206.5 391.10 1 208.0 204.50 1 210.3 712.95 1 211.1 431108.48 156 217.0 125.08 1 221.1 253.92 1 222.1 71625.70 26 226.0 737.89 1 235.1 1800.27 1 236.2 4637.77 2 240.1 462.13 1 253.1 25980.58 9 293.2 1128.67 1 //