ACCESSION: MSBNK-Waters-WA002479
RECORD_TITLE: Ranitidine; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-03di-0945000000-b849131fda47e0f64c51
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  113 20 20
  115 16 16
  116 98 98
  118 43 43
  121 20 20
  123 12 12
  124 16 16
  126 302 302
  128 176 176
  129 20 20
  130 39 39
  131 16 16
  135 27 27
  136 27 27
  140 20 20
  142 447 447
  146 78 78
  149 20 20
  152 39 39
  153 16 16
  160 39 39
  161 94 94
  162 74 74
  164 63 63
  165 35 35
  169 31 31
  170 266 266
  172 35 35
  173 12 12
  174 12 12
  175 35 35
  176 31 31
  177 43 43
  179 24 24
  182 20 20
  184 27 27
  188 74 74
  196 114 114
  199 20 20
  202 55 55
  205 31 31
  206 59 59
  207 12 12
  208 47 47
  209 39 39
  210 39 39
  212 16 16
  214 55 55
  215 16 16
  216 51 51
  218 12 12
  220 118 118
  222 35 35
  223 12 12
  224 12 12
  227 16 16
  233 27 27
  236 102 102
  239 27 27
  240 39 39
  246 12 12
  253 16 16
  256 24 24
  257 12 12
  260 24 24
  261 24 24
  264 12 12
  270 31 31
  274 16 16
  278 24 24
  280 20 20
  283 12 12
  284 16 16
  285 20 20
  286 31 31
  294 16 16
  298 20 20
  299 24 24
  313 999 999
  314 239 239
  315 74 74
  327 16 16
  329 16 16
  330 12 12
  348 12 12
  349 27 27
  351 12 12
  353 39 39
//