ACCESSION: MSBNK-Keio_Univ-KO001775
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID R041

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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-0009000000-3a9ffadb8ced05c4f2f1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  59.000 49505.0 1
  90.900 29703.0 1
  94.600 9901.0 1
  116.200 569307.5 6
  142.000 6000006.0 62
  170.000 2732676.0 28
  176.500 118812.0 1
  183.500 29703.0 1
  213.300 29703.0 1
  230.600 24752.5 1
  231.000 9901.0 1
  253.100 168317.0 2
  268.700 44554.5 1
  270.500 49505.0 1
  279.600 29703.0 1
  281.100 19802.0 1
  313.400 97282275.5 999
//