ACCESSION: MSBNK-Keio_Univ-KO009228
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS4; m/z: 315/224/181; [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] KO009224

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 0.80/0.60/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 315/224/181
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0f79-0900000000-c3c537ba9d84ddc7cd25
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.2 7.19 88
  94.1 14.50 178
  102.0 2.41 30
  113.9 1.10 14
  121.1 22.35 275
  123.1 12.64 156
  126.1 3.40 42
  131.1 8.05 99
  135.0 81.19 999
  138.0 2.60 32
  140.0 1.20 15
  148.2 34.78 428
  152.0 28.84 355
  153.1 15.15 186
  166.0 6.82 84
//