ACCESSION: MSBNK-Keio_Univ-KO009227
RECORD_TITLE: Ranitidine; LC-ESI-IT; MS4; m/z: 315/224/191; [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$FOCUSED_ION: PRECURSOR_M/Z 315/224/191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-052f-0900000000-14196f34248aa3cac7fc
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.2 11.79 29
  68.2 10.90 27
  77.1 9.19 23
  81.1 31.19 77
  95.1 1.00 2
  97.0 2.00 5
  107.1 256.59 637
  110.1 17.79 44
  118.2 14.30 35
  132.1 2.80 7
  146.1 17.28 43
  148.0 126.98 315
  149.1 4.10 10
  163.1 19.60 49
  173.0 12.31 31
  174.1 18.91 47
  191.1 47.89 119
  192.0 402.47 999
//