ACCESSION: MSBNK-Keio_Univ-KO009222
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS2; m/z: 315; [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 R041

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

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

PK$SPLASH: splash10-00fr-0930000000-3b023ec7d141989d3665
PK$ANNOTATION: m/z struct. num formula mass
  124.1 0 1 C7H10NO 124.07624
  130.1 1 1 C4H8N3O2 130.06165
  138.1 1 1 C8H12NO 138.09189
  144.1 1 1 C5H10N3O2 144.0773
  176.0 1 1 C5H10N3O2S 176.04937
  215.1 1 1 C10H19N2OS 215.12181
  270.1 1 1 C11H16N3O3S 270.09124
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  88.1 28996.79 22
  89.0 104.19 1
  91.1 152.77 1
  93.2 616.73 1
  94.1 1604.25 1
  95.1 27432.59 20
  96.2 1538.92 1
  97.1 24492.97 18
  98.1 91066.72 68
  99.1 2691.94 2
  100.1 1099.79 1
  101.1 6434.53 5
  102.1 158666.72 118
  104.1 176.68 1
  107.1 6868.05 5
  108.0 4596.67 3
  109.1 3542.55 3
  110.1 20648.03 15
  111.0 2350.04 2
  112.1 1392.95 1
  113.1 9565.02 7
  114.1 11400.71 9
  115.0 7412.55 6
  115.9 330.26 1
  117.1 36343.13 27
  118.0 11178.61 8
  120.0 3397.28 3
  121.1 110.96 1
  122.1 32328.45 24
  123.0 1340.97 1
  124.1 1339890.54 999
  125.0 16179.11 12
  127.0 561.05 1
  128.0 208.58 1
  129.1 4598.77 3
  130.1 180677.49 135
  131.0 1833.23 1
  131.9 444.86 1
  133.0 418.12 1
  134.0 812.96 1
  135.1 10989.59 8
  136.0 9548.12 7
  137.1 2565.25 2
  138.1 103939.25 77
  139.1 421.33 1
  140.1 13639.36 10
  141.0 755.36 1
  142.1 1116.74 1
  143.2 3040.02 2
  144.1 156098.29 116
  145.0 11993.60 9
  146.0 6093.45 5
  147.0 14591.33 11
  148.0 2253.73 2
  148.9 1604.85 1
  150.1 4423.25 3
  150.9 879.52 1
  152.0 5365.59 4
  153.1 11492.90 9
  154.0 6888.92 5
  154.9 1083.93 1
  158.0 245.91 1
  159.0 452.44 1
  160.1 11114.96 8
  161.0 227.65 1
  163.1 3241.98 2
  164.1 45802.52 34
  165.1 66427.68 50
  166.1 1840.23 1
  167.1 31128.86 23
  169.1 508.88 1
  170.1 73601.36 55
  172.1 122.29 1
  173.1 435.09 1
  173.9 359.63 1
  175.3 3280.76 2
  176.0 1292105.00 963
  177.0 9075.11 7
  178.1 19596.48 15
  179.0 99.16 1
  181.1 35989.77 27
  182.0 903.37 1
  186.0 92.66 1
  187.2 1328.89 1
  188.0 31398.78 23
  190.1 290.53 1
  191.1 105300.72 79
  192.1 13284.45 10
  193.0 41700.49 31
  194.1 2045.01 2
  195.1 20115.01 15
  196.0 21536.17 16
  197.1 7189.31 5
  205.1 234.12 1
  206.1 7884.17 6
  207.1 2125.00 2
  208.1 547.83 1
  209.0 7183.03 5
  210.0 13659.99 10
  211.2 1088.83 1
  212.0 108.21 1
  213.1 882.73 1
  213.9 128.77 1
  215.1 159769.61 119
  218.2 312.89 1
  222.2 1693.39 1
  223.2 14953.41 11
  224.1 505062.84 377
  225.0 2826.57 2
  226.1 284.74 1
  226.9 1011.20 1
  237.1 358.73 1
  238.1 169.48 1
  239.1 3296.60 2
  240.1 5228.02 4
  241.1 49375.95 37
  242.0 134.92 1
  250.0 83.01 1
  251.2 2192.61 2
  252.1 5473.40 4
  254.1 3461.29 3
  255.2 626.89 1
  266.2 149.65 1
  267.1 561.28 1
  269.2 8540.77 6
  270.1 730423.03 545
  270.7 207.28 1
  272.3 1525.51 1
  283.1 96.31 1
  284.1 5311.12 4
  285.1 304.38 1
  297.0 287.89 1
  298.9 85.23 1
  314.2 208.38 1
  315.2 37523.38 28
  354.9 136.82 1
//