ACCESSION: MSBNK-Keio_Univ-KO008917
RECORD_TITLE: Cimetidine; LC-ESI-IT; MS3; m/z: 253/159; [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 0.70/0.55

MS$FOCUSED_ION: PRECURSOR_M/Z 253/159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0uxs-3900000000-38238b659551ff9da6a6
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  57.2 5336.70 83
  58.2 192.05 3
  59.2 205.36 3
  61.2 678.25 11
  68.1 87.92 1
  69.2 97.61 2
  74.3 61.66 1
  77.1 170.79 3
  78.1 2672.68 42
  79.1 78.92 1
  82.1 4311.41 67
  83.1 425.37 7
  84.2 110.88 2
  86.1 135.27 2
  99.1 36991.04 578
  100.1 2258.95 35
  101.1 233.15 4
  103.1 63931.80 999
  104.1 1239.58 19
  104.8 10.39 1
  106.8 10.74 1
  115.0 101.27 2
  116.0 524.81 8
  117.1 56983.51 890
  118.1 2371.69 37
  118.8 19.22 1
  119.5 41.26 1
  125.1 21.00 1
  126.1 21.87 1
  128.0 12649.64 198
  129.0 679.43 11
  131.0 47.70 1
  132.1 4414.49 69
  133.1 103.14 2
  135.2 19.96 1
  136.0 5.65 1
  142.0 478.24 7
  155.1 6.04 1
  159.1 87.87 1
  160.1 3205.56 50
  171.2 52.53 1
  174.1 20.13 1
  177.1 24.26 1
  179.8 29.52 1
  187.1 400.50 6
  189.3 7.09 1
  203.5 34.44 1
  204.1 26.35 1
  207.0 5.09 1
  213.0 6.91 1
  214.3 10.61 1
  231.2 23.31 1
  232.2 5.22 1
  233.1 20.96 1
  243.0 4.91 1
  246.1 82.83 1
  272.1 30.57 1
//