ACCESSION: MSBNK-Keio_Univ-KO009223
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS3; m/z: 315/270; [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 R041
COMMENT: [MS2] KO009222

CH$NAME: Ranitidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₂N₄O₃S
CH$EXACT_MASS: 314.14126
CH$SMILES: CNC(NCCSCc(c1)oc(CN(C)C)c1)=C[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: KEGG C07791
CH$LINK: PUBCHEM SID:9993
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N

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 0.80/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 315/270
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0970000000-6f221899aeb04ea6420a
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  80.0 20.75 1
  81.2 80.05 1
  82.3 43.26 1
  83.1 183.47 1
  85.2 399.41 3
  86.1 67.76 1
  87.1 11.08 1
  88.1 3676.47 27
  91.0 9.83 1
  93.2 27.34 1
  94.0 56.72 1
  95.1 222.47 2
  96.1 18.09 1
  97.1 1241.74 9
  98.1 1721.74 13
  99.1 100.01 1
  100.1 103.42 1
  101.0 283.81 2
  102.1 581.22 4
  102.9 203.78 1
  107.1 410.28 3
  108.1 29.67 1
  109.1 345.28 3
  110.1 606.30 4
  111.1 199.44 1
  111.9 42.76 1
  113.1 324.35 2
  114.1 366.62 3
  115.0 438.45 3
  117.0 7618.32 56
  118.0 323.31 2
  119.0 58.96 1
  120.0 55.55 1
  121.2 214.69 2
  122.1 99.34 1
  123.0 30.00 1
  124.1 25758.41 189
  125.0 407.62 3
  125.9 221.71 2
  129.1 167.60 1
  130.0 2570.11 19
  131.1 46.09 1
  132.1 128.38 1
  133.1 244.65 2
  134.0 53.47 1
  135.1 1531.93 11
  136.1 1846.38 14
  137.2 93.89 1
  138.1 63.30 1
  139.1 265.85 2
  140.1 68.75 1
  141.0 124.14 1
  142.0 172.74 1
  143.0 56.71 1
  144.0 1722.72 13
  145.0 920.46 7
  146.0 139.17 1
  147.1 264.00 2
  148.1 939.94 7
  149.0 394.15 3
  150.1 1383.23 10
  151.1 146.14 1
  152.1 18.92 1
  152.9 1494.99 11
  154.1 865.43 6
  158.1 76.34 1
  159.2 98.73 1
  160.1 277.73 2
  161.1 370.75 3
  162.1 66.92 1
  163.2 404.07 3
  164.1 12927.63 95
  165.1 19922.59 146
  166.0 1241.22 9
  167.1 6025.48 44
  168.0 26.46 1
  168.9 56.72 1
  170.1 529.76 4
  173.1 523.32 4
  174.1 15.67 1
  175.2 51.01 1
  176.0 12575.69 92
  177.1 2238.76 16
  178.1 2360.33 17
  179.1 183.80 1
  179.9 11.00 1
  181.1 9516.95 70
  182.0 397.89 3
  185.9 71.42 1
  188.0 2631.90 19
  188.9 55.01 1
  191.1 34237.42 251
  192.1 1338.08 10
  193.0 7446.63 55
  194.0 247.52 2
  195.1 6142.95 45
  196.1 941.19 7
  197.1 652.14 5
  205.0 239.23 2
  206.0 198.10 1
  207.1 540.02 4
  208.0 11.33 1
  209.0 589.09 4
  210.0 4344.96 32
  211.1 355.35 3
  212.1 13.21 1
  213.0 228.90 2
  222.0 253.94 2
  223.1 4305.66 32
  224.1 136206.93 999
  225.1 1468.49 11
  227.0 68.22 1
  238.2 8.92 1
  239.0 392.82 3
  240.1 1283.98 9
  241.1 59.63 1
  252.0 55.59 1
  270.1 700.50 5
  355.4 40.13 1
//