MassBank Record: MSBNK-Keio_Univ-KO003962
ACCESSION: MSBNK-Keio_Univ-KO003962
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 315
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0009000000-e8f56e6282043759674e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
102.000 24752.5 1
103.900 74257.5 1
109.300 24752.5 1
114.200 39604.0 1
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122.200 59406.0 1
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130.100 158416.0 1
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144.100 821783.0 1
146.900 84158.5 1
152.600 24752.5 1
153.100 79208.0 1
157.800 282178.5 1
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170.200 257426.0 1
176.100 4990104.0 7
178.300 44554.5 1
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185.100 133663.5 1
188.100 79208.0 1
188.600 14851.5 1
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196.300 29703.0 1
197.200 19802.0 1
198.400 14851.5 1
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224.200 1579209.5 2
226.000 34653.5 1
227.900 19802.0 1
239.200 54455.5 1
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281.300 59406.0 1
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297.100 202970.5 1
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315.500 733669050.5 999
//
system version 2.2.6-SNAPSHOT