ACCESSION: MSBNK-Waters-WA002511
RECORD_TITLE: Digitoxigenine; 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$NAME: Digitoxigenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₄O₄
CH$EXACT_MASS: 374.24571
CH$SMILES: O=C(O5)C=C(C5)C(C4)C(C)(C3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1
CH$IUPAC: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
CH$LINK: CAS 143-62-4
CH$LINK: INCHIKEY XZTUSOXSLKTKJQ-CESUGQOBSA-N
CH$LINK: COMPTOX DTXSID80162276

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 15.950 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$SPLASH: splash10-0a4i-0910000000-81be7b58f121880d8b32
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  103 16 16
  105 999 999
  106 74 74
  107 901 901
  108 74 74
  109 427 427
  110 27 27
  111 102 102
  115 16 16
  116 12 12
  117 255 255
  118 20 20
  119 584 584
  120 47 47
  121 474 474
  122 43 43
  123 86 86
  125 165 165
  126 12 12
  128 24 24
  129 157 157
  130 20 20
  131 564 564
  132 63 63
  133 447 447
  134 43 43
  135 533 533
  136 51 51
  137 39 39
  139 35 35
  141 47 47
  142 31 31
  143 313 313
  144 63 63
  145 545 545
  146 67 67
  147 337 337
  148 39 39
  149 219 219
  150 24 24
  151 31 31
  153 51 51
  154 16 16
  155 125 125
  156 27 27
  157 274 274
  158 43 43
  159 423 423
  160 63 63
  161 309 309
  162 43 43
  163 106 106
  164 16 16
  165 27 27
  167 31 31
  168 24 24
  169 141 141
  170 24 24
  171 215 215
  172 39 39
  173 149 149
  174 24 24
  175 98 98
  176 20 20
  177 90 90
  178 16 16
  179 12 12
  181 43 43
  182 20 20
  183 141 141
  184 27 27
  185 219 219
  186 39 39
  187 192 192
  188 31 31
  189 90 90
  190 16 16
  191 31 31
  193 12 12
  195 51 51
  196 16 16
  197 129 129
  198 31 31
  199 137 137
  200 24 24
  201 106 106
  202 12 12
  203 59 59
  205 39 39
  207 16 16
  209 59 59
  210 16 16
  211 129 129
  212 20 20
  213 106 106
  214 24 24
  215 78 78
  216 12 12
  217 55 55
  219 16 16
  221 24 24
  223 55 55
  224 12 12
  225 63 63
  226 20 20
  227 59 59
  229 67 67
  230 12 12
  231 74 74
  233 12 12
  235 12 12
  237 47 47
  238 12 12
  239 67 67
  240 16 16
  241 24 24
  243 39 39
  245 20 20
  247 12 12
  251 35 35
  253 35 35
  255 24 24
  257 55 55
  258 12 12
  265 31 31
  269 12 12
  271 16 16
  277 12 12
  279 67 67
  280 20 20
  283 27 27
  293 106 106
  294 27 27
  297 16 16
  303 16 16
  311 16 16
  321 67 67
  322 20 20
  339 200 200
  340 55 55
  357 51 51
  358 16 16
  375 55 55
  376 16 16
  392 31 31
  397 110 110
  398 27 27
//