ACCESSION: MSBNK-Keio_Univ-KO008916
RECORD_TITLE: Cimetidine; LC-ESI-IT; MS3; m/z: 253/172; [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 0.70/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 253/172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-052b-9600000000-d3606b7eb84ca576353c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.2 5.38 1
  78.1 32.07 4
  89.0 1.38 1
  95.1 7518.35 999
  96.1 178.22 24
  97.2 2.00 1
  100.2 2.38 1
  129.1 22.61 3
  153.4 3.38 1
  154.3 111.22 15
  155.0 4076.27 542
  156.0 306.45 41
  172.1 450.36 60
  173.1 565.36 75
  208.0 1.00 1
//