ACCESSION: MSBNK-Keio_Univ-KO009225
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS3; m/z: 315/176; [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 0.80/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 315/176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-001i-0900000000-d459fea225150a0058e4
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.2 28.00 1
  60.2 78.70 1
  61.1 62.39 1
  71.2 88.79 1
  83.1 336.14 4
  84.1 213.40 2
  85.2 58.00 1
  87.1 23.87 1
  88.0 50.79 1
  89.1 83.92 1
  92.0 33.57 1
  95.0 11.91 1
  97.1 1289.05 13
  99.2 66.57 1
  100.0 22.35 1
  101.1 59.78 1
  102.1 30116.64 314
  103.1 135.61 1
  112.1 4.91 1
  113.2 91.48 1
  115.0 1429.67 15
  116.0 35.48 1
  117.0 659.64 7
  118.1 4561.22 48
  118.9 54.96 1
  128.2 141.66 1
  129.1 898.35 9
  130.0 95797.97 999
  131.1 941.78 10
  133.1 102.35 1
  134.3 46.48 1
  135.1 107.13 1
  145.0 3382.59 35
  146.0 2461.06 26
  146.9 8.26 1
  148.1 5.61 1
  149.1 22.83 1
  158.0 34.70 1
  159.1 137.96 1
  160.4 23.22 1
  175.3 20.48 1
  176.1 3607.33 38
  177.1 3546.65 37
  188.1 55.87 1
  263.0 37.05 1
  347.2 77.48 1
//