ACCESSION: MSBNK-Keio_Univ-KO009229
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS4; m/z: 315/176/130; [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: [MS3] KO009225

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$MASS_SPECTROMETRY: MS_TYPE MS4
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.50/0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 315/176/130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0udi-0900000000-4296a8171c03e3b2b689
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  60.1 2.10 1
  61.1 3.90 1
  72.2 5.10 1
  74.9 13.10 3
  83.1 15.40 3
  84.1 14.20 3
  89.0 2.30 1
  97.1 229.07 45
  102.1 5044.85 999
  103.0 43.29 9
  115.0 38.69 8
  129.0 69.10 14
  130.1 18.10 4
  131.2 3.80 1
//