ACCESSION: MSBNK-Keio_Univ-KO009224
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS3; m/z: 315/224; [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 0.80/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 315/224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00kf-0900000000-f515e36bb6fb170cbdbf
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  67.2 6.40 1
  68.2 6.53 1
  69.1 15.20 1
  71.0 4.87 1
  72.2 39.47 4
  72.9 1.80 1
  75.2 1.93 1
  79.2 2.00 1
  82.0 10.33 1
  83.1 15.40 1
  85.1 141.80 13
  86.2 83.73 8
  87.2 18.40 2
  88.1 43.07 4
  95.1 47.33 4
  96.1 23.33 2
  97.1 205.87 20
  98.1 184.60 18
  99.2 24.27 2
  100.1 2.60 1
  101.1 55.47 5
  102.0 37.33 4
  106.2 1.67 1
  107.1 29.53 3
  108.1 12.80 1
  109.1 53.13 5
  110.0 12.13 1
  111.1 105.20 10
  112.1 27.73 3
  113.0 11.67 1
  114.0 46.07 4
  115.0 29.40 3
  116.9 44.40 4
  118.0 13.07 1
  120.1 12.73 1
  121.1 57.27 5
  122.1 66.33 6
  123.1 73.67 7
  124.1 143.40 14
  125.0 45.27 4
  126.0 24.80 2
  128.1 2.13 1
  129.0 90.27 9
  130.1 383.20 36
  131.1 1.33 1
  132.0 21.93 2
  133.1 7.80 1
  134.1 31.07 3
  135.1 557.53 53
  136.1 29.67 3
  137.1 18.87 2
  138.1 38.60 4
  139.0 71.60 7
  140.1 13.20 1
  141.1 11.40 1
  142.1 16.40 2
  143.0 8.47 1
  146.1 12.80 1
  147.1 39.87 4
  148.1 298.20 28
  149.1 227.54 22
  150.1 574.33 55
  151.0 71.53 7
  152.1 39.93 4
  153.1 71.87 7
  154.0 1004.21 95
  155.0 14.27 1
  159.1 33.07 3
  160.1 137.67 13
  161.1 1.33 1
  162.2 1.53 1
  163.1 354.53 34
  164.1 393.00 37
  165.1 4408.41 418
  166.0 458.47 44
  167.1 4828.34 458
  168.1 119.93 11
  169.0 1.40 1
  173.1 162.54 15
  174.1 15.47 1
  176.1 11.87 1
  177.1 1102.80 105
  178.1 1404.00 133
  179.0 59.60 6
  180.1 8.67 1
  181.1 6097.73 579
  182.1 172.93 16
  189.9 31.20 3
  191.1 10527.49 999
  192.0 1160.67 110
  193.0 6431.00 610
  194.0 322.27 31
  195.1 1603.34 152
  196.1 157.07 15
  196.9 4.40 1
  200.1 0.80 1
  205.1 128.60 12
  206.1 90.47 9
  207.1 314.53 30
  208.2 31.27 3
  209.1 146.20 14
  210.0 7.40 1
  223.1 1581.53 150
  224.1 349.40 33
  239.0 2.07 1
  339.9 3.93 1
  340.9 10.33 1
  343.2 8.47 1
//