ACCESSION: MSBNK-Waters-WA002475
RECORD_TITLE: Ranitidine; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0fb9-0900000000-678a1bc601edfac99fdd
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  100 20 20
  102 999 999
  103 51 51
  104 51 51
  107 145 145
  108 63 63
  109 31 31
  110 129 129
  111 24 24
  113 12 12
  114 16 16
  115 31 31
  117 67 67
  118 51 51
  119 16 16
  120 20 20
  121 133 133
  122 43 43
  123 20 20
  124 20 20
  125 995 995
  126 71 71
  127 47 47
  129 27 27
  130 572 572
  131 43 43
  132 67 67
  133 43 43
  134 16 16
  135 227 227
  136 39 39
  137 27 27
  138 27 27
  140 12 12
  144 12 12
  145 20 20
  146 20 20
  147 39 39
  148 309 309
  149 90 90
  150 27 27
  151 24 24
  152 12 12
  153 24 24
  154 16 16
  159 12 12
  160 24 24
  163 98 98
  164 51 51
  165 98 98
  166 12 12
  167 74 74
  170 16 16
  176 129 129
  177 180 180
  178 71 71
  179 16 16
  181 98 98
  191 145 145
  192 82 82
  193 35 35
  194 27 27
  209 16 16
  223 16 16
  224 20 20
//