MassBank Record: MSBNK-Keio_Univ-KO001776
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
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90.800 103960.5 3
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106.100 29703.0 1
112.100 1326734.0 35
112.700 34653.5 1
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128.300 59406.0 2
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152.200 148515.0 4
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170.100 37539641.5 996
176.200 168317.0 4
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195.500 133663.5 4
213.400 321782.5 9
223.300 39604.0 1
230.900 34653.5 1
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254.800 44554.5 1
279.100 99010.0 3
313.500 4554460.0 121
//
system version 2.2.6-SNAPSHOT