ACCESSION: MSBNK-Keio_Univ-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
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 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
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  57.200 5589114.5 47
  58.400 19802.0 1
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  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
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  82.200 15965362.5 133
  83.000 678218.5 6
  83.900 49505.0 1
  86.200 247525.0 2
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  99.100 9821792.0 82
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  118.800 19802.0 1
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//