ACCESSION: MSBNK-Keio_Univ-KO000544
RECORD_TITLE: Cimetidine; LC-ESI-QQ; MS2; CE:10 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
CH$LINK: INCHIKEY AQIXAKUUQRKLND-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4020329

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 251
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0930000000-dbae8348b5c999cc664d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  44.900 257426.0 2
  59.000 108911.0 1
  97.100 2643567.0 22
  122.900 113861.5 1
  156.500 7945552.5 68
  157.000 117475365.0 999
  191.600 34653.5 1
  205.600 232673.5 2
  213.000 19802.0 1
  219.700 29703.0 1
  251.300 50638664.5 431
//