ACCESSION: MSBNK-Keio_Univ-KO008915
RECORD_TITLE: Cimetidine; LC-ESI-IT; MS3; m/z: 253/197; [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$FOCUSED_ION: PRECURSOR_M/Z 253/197
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-bea95adce2f87674da04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  95.1 157.21 39
  96.2 6.69 2
  103.1 4048.77 999
  104.0 301.65 74
  122.0 4.38 1
  129.1 10.62 3
  135.9 1.92 1
  141.1 7.23 2
  142.1 2.00 1
  154.9 2.92 1
  170.1 2.15 1
  180.9 1.54 1
  198.1 30.15 7
//