ACCESSION: MSBNK-Keio_Univ-KO001776
RECORD_TITLE: Ranitidine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-006x-0900000000-26410712c1d9fca3970f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  45.800 69307.0 2
  60.100 252475.5 7
  90.800 103960.5 3
  99.800 94059.5 2
  106.100 29703.0 1
  112.100 1326734.0 35
  112.700 34653.5 1
  116.200 8980207.0 238
  123.800 44554.5 1
  125.100 64356.5 2
  128.300 59406.0 2
  128.900 133663.5 4
  131.800 24752.5 1
  132.500 19802.0 1
  136.000 44554.5 1
  141.900 37663404.0 999
  144.500 19802.0 1
  145.100 29703.0 1
  145.300 14851.5 1
  152.200 148515.0 4
  153.100 202970.5 5
  155.000 44554.5 1
  170.100 37539641.5 996
  176.200 168317.0 4
  179.000 24752.5 1
  190.900 14851.5 1
  195.500 133663.5 4
  213.400 321782.5 9
  223.300 39604.0 1
  230.900 34653.5 1
  252.900 460396.5 12
  254.800 44554.5 1
  279.100 99010.0 3
  313.500 4554460.0 121
//