ACCESSION: MSBNK-Keio_Univ-KO008914
RECORD_TITLE: Cimetidine; LC-ESI-IT; MS3; m/z: 253/211; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C208
COMMENT: [MS2] KO008913

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 253/211
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0900000000-6ecf138062172e3effad
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  76.0 0.77 1
  95.1 1019.31 81
  96.1 27.15 2
  117.1 12504.15 999
  118.0 536.00 43
  119.4 2.08 1
  120.5 15.08 1
  129.1 26.92 2
  130.1 6.38 1
  137.1 7.00 1
  138.8 1.38 1
  160.9 1.08 1
  168.0 6.54 1
  211.0 2.08 1
  212.1 386.69 31
  287.2 3.69 1
//