ACCESSION: MSBNK-Keio_Univ-KO008913
RECORD_TITLE: Cimetidine; LC-ESI-IT; MS2; m/z: 253; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-0aor-0900000000-9d38315a88e4b11bc9e7
PK$ANNOTATION: m/z struct. num formula mass
  95.1 1 1 C5H7N2 95.06092
  103.1 1 1 C3H7N2S 103.03299
  159.1 1 1 C5H11N4S 159.07044
  172.1 1 1 C7H14N3S 172.09084
  211.1 0 1 C9H15N4S 211.10174
  222.1 1 1 C9H12N5S 222.08134
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  74.2 372.93 1
  76.5 367.22 1
  78.1 1556.95 1
  82.1 15780.68 6
  83.2 139.73 1
  86.0 82.17 1
  86.9 161.73 1
  88.1 730.39 1
  95.1 236996.39 85
  98.0 551.85 1
  99.1 71689.70 26
  100.1 2836.91 1
  101.1 1934.43 1
  103.1 173978.52 63
  104.1 1660.61 1
  110.0 1391.55 1
  112.1 6879.44 2
  115.1 611.37 1
  116.1 1715.98 1
  117.1 1645789.04 594
  117.8 532.82 1
  118.4 370.00 1
  120.0 106.82 1
  121.4 1700.75 1
  125.1 998.80 1
  127.0 1185.72 1
  128.0 45697.71 16
  129.0 4873.38 2
  131.0 203.89 1
  132.1 53570.73 19
  135.0 1584.39 1
  137.1 2185.12 1
  142.0 15546.25 6
  151.1 25942.09 9
  155.0 24804.28 9
  159.1 2769393.28 999
  159.8 401.77 1
  160.6 1690.99 1
  170.1 2138.41 1
  171.3 570.58 1
  172.1 256933.81 93
  192.0 286.14 1
  193.1 53204.82 19
  197.1 133877.99 48
  204.0 560.83 1
  206.5 391.10 1
  208.0 204.50 1
  210.3 712.95 1
  211.1 431108.48 156
  217.0 125.08 1
  221.1 253.92 1
  222.1 71625.70 26
  226.0 737.89 1
  235.1 1800.27 1
  236.2 4637.77 2
  240.1 462.13 1
  253.1 25980.58 9
  293.2 1128.67 1
//