ACCESSION: MSBNK-Waters-WA002476
RECORD_TITLE: Ranitidine; LC-ESI-Q; MS; POS; 45 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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0059-0900000000-081f567ea2cd0cc19fbb
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  101 12 12
  102 215 215
  107 12 12
  109 12 12
  110 149 149
  111 12 12
  113 24 24
  114 39 39
  115 16 16
  117 55 55
  118 31 31
  124 329 329
  125 498 498
  126 31 31
  127 27 27
  130 874 874
  131 55 55
  132 39 39
  135 35 35
  136 12 12
  138 67 67
  144 161 161
  145 35 35
  146 16 16
  147 20 20
  148 31 31
  153 67 67
  154 20 20
  163 16 16
  164 39 39
  165 106 106
  166 12 12
  167 47 47
  170 90 90
  176 999 999
  177 98 98
  178 82 82
  181 90 90
  191 165 165
  192 35 35
  193 59 59
  194 12 12
  195 16 16
  196 16 16
  224 204 204
  225 24 24
  226 12 12
  270 59 59
  315 51 51
//