ACCESSION: MSBNK-Keio_Univ-KO001779
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-03di-5900000000-ca80edf051507a622e91
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  33.100 257426.0 42
  42.000 168317.0 27
  46.100 876238.5 141
  55.300 539604.5 87
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  70.800 34653.5 6
  72.900 99010.0 16
  75.300 79208.0 13
  79.000 74257.5 12
  81.000 29703.0 5
  82.300 64356.5 10
  83.600 24752.5 4
  85.000 361386.5 58
  86.200 108911.0 18
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  94.000 34653.5 6
  97.100 237624.0 38
  99.200 39604.0 6
  99.900 19802.0 3
  106.000 103960.5 17
  108.200 19802.0 3
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  111.100 321782.5 52
  112.000 6193075.5 999
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  116.200 1321783.5 213
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  121.700 19802.0 3
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  170.300 133663.5 22
//