ACCESSION: MSBNK-Keio_Univ-KO003965
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 315
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0faj-2900000000-e412e77b79750d8bb513
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  43.900 242574.5 3
  45.900 103960.5 1
  55.400 267327.0 3
  56.100 445545.0 5
  57.200 316832.0 3
  58.400 490099.5 5
  60.100 128713.0 1
  61.200 623763.0 7
  62.700 19802.0 1
  66.900 118812.0 1
  68.200 504951.0 5
  69.000 460396.5 5
  70.000 108911.0 1
  71.200 985149.5 10
  71.900 306931.0 3
  73.200 202970.5 2
  75.100 54455.5 1
  76.200 39604.0 1
  77.100 64356.5 1
  79.000 153465.5 2
  80.100 118812.0 1
  81.000 8420800.5 88
  82.100 648515.5 7
  83.200 2663369.0 28
  84.200 5089114.0 53
  85.000 1262377.5 13
  85.900 574258.0 6
  87.000 198020.0 2
  88.100 3717825.5 39
  89.100 460396.5 5
  89.800 143564.5 2
  90.900 485149.0 5
  92.300 54455.5 1
  93.000 267327.0 3
  94.100 1163367.5 12
  95.100 6292085.5 66
  96.200 420792.5 4
  97.000 19915861.5 208
  98.000 48331731.5 506
  99.000 1014852.5 11
  100.000 108911.0 1
  101.000 2782181.0 29
  102.100 89415931.0 935
  102.900 153465.5 2
  104.100 99010.0 1
  105.000 74257.5 1
  105.800 351485.5 4
  107.000 5995055.5 63
  108.200 1480199.5 15
  109.300 1589110.5 17
  110.300 13925756.5 146
  111.200 599010.5 6
  112.000 99010.0 1
  113.100 1277229.0 13
  114.200 1509902.5 16
  115.200 1683170.0 18
  116.100 84158.5 1
  117.200 2777230.5 29
  118.000 3123765.5 33
  119.400 366337.0 4
  120.300 361386.5 4
  121.200 2915844.5 30
  122.300 455446.0 5
  123.200 569307.5 6
  124.300 10856446.5 114
  125.100 69861456.0 731
  125.900 440594.5 5
  127.200 465347.0 5
  128.100 79208.0 1
  129.000 2737626.5 29
  130.100 95509996.5 999
  131.200 559406.5 6
  131.900 752476.0 8
  133.200 1009902.0 11
  134.200 519802.5 5
  135.100 7712879.0 81
  136.200 1019803.0 11
  137.100 891090.0 9
  138.100 2470299.5 26
  139.100 257426.0 3
  140.200 257426.0 3
  141.200 44554.5 1
  142.200 103960.5 1
  143.000 99010.0 1
  144.100 722773.0 8
  145.200 900991.0 9
  146.100 767327.5 8
  147.200 2163368.5 23
  148.200 8648523.5 90
  149.100 2311883.5 24
  150.200 752476.0 8
  151.200 707921.5 7
  151.900 544555.0 6
  153.100 2400992.5 25
  154.100 762377.0 8
  155.900 19802.0 1
  158.100 178218.0 2
  159.100 648515.5 7
  159.900 628713.5 7
  161.300 158416.0 2
  162.300 118812.0 1
  163.300 3737627.5 39
  164.300 3044557.5 32
  165.200 8673276.0 91
  166.300 133663.5 1
  167.300 3118815.0 33
  169.200 108911.0 1
  170.300 1861388.0 19
  173.100 59406.0 1
  174.200 118812.0 1
  174.600 74257.5 1
  176.100 16945561.5 177
  177.100 7455453.0 78
  178.300 3074260.5 32
  179.200 277228.0 3
  180.000 118812.0 1
  181.200 4881193.0 51
  189.500 74257.5 1
  191.400 8163374.5 85
  192.200 3227726.0 34
  193.300 1470298.5 15
  194.200 544555.0 6
  195.000 371287.5 4
  196.200 193069.5 2
  205.000 74257.5 1
  205.500 69307.0 1
  207.300 376238.0 4
  209.300 772278.0 8
  223.400 797030.5 8
  224.500 633664.0 7
//