ACCESSION: MSBNK-Keio_Univ-KO000547
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
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 40 V

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

PK$SPLASH: splash10-0002-9000000000-e477cd71a628f6adaf46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  41.100 2301982.5 66
  44.800 287129.0 8
  55.200 3509904.5 100
  59.100 123762.5 4
  66.100 138614.0 4
  67.900 19802.0 1
  76.200 39604.0 1
  80.100 74257.5 2
  97.100 35034688.5 999
  108.200 29703.0 1
  121.100 49505.0 1
  122.800 1549506.5 44
  205.100 59406.0 2
  235.700 14851.5 1
  251.400 54455.5 2
//