MassBank Record: MSBNK-Waters-WA002477
ACCESSION: MSBNK-Waters-WA002477
RECORD_TITLE: Ranitidine; LC-ESI-Q; MS; POS; 30 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$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01di-0936000000-d8cb7063d8397664df90
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
109 24 24
110 16 16
114 16 16
117 27 27
124 368 368
125 43 43
127 12 12
130 55 55
138 63 63
140 12 12
144 184 184
145 20 20
147 12 12
153 24 24
165 12 12
170 39 39
176 615 615
177 35 35
178 35 35
188 20 20
191 20 20
196 12 12
215 31 31
224 192 192
225 24 24
226 12 12
241 16 16
270 349 349
271 39 39
272 24 24
315 999 999
316 141 141
317 63 63
//
system version 2.2.6-SNAPSHOT