MassBank Record: MSBNK-Waters-WA002474
ACCESSION: MSBNK-Waters-WA002474
RECORD_TITLE: Ranitidine; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
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$LINK: CAS
66357-35-5
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UKTHLTGXSA-N
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 2.700 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udi-0900000000-d0865245bb5633777751
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
101 16 16
102 999 999
103 39 39
104 165 165
105 47 47
106 59 59
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108 114 114
109 82 82
110 63 63
111 31 31
115 27 27
117 67 67
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126 31 31
127 20 20
129 31 31
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149 102 102
150 27 27
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159 12 12
160 20 20
161 12 12
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164 24 24
165 24 24
167 16 16
177 106 106
178 39 39
181 16 16
191 24 24
192 24 24
315 12 12
//
system version 2.2.6-SNAPSHOT