ACCESSION: MSBNK-Waters-WA001671
RECORD_TITLE: Digoxigenin; 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$NAME: Digoxigenin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₄O₅
CH$EXACT_MASS: 390.24062
CH$SMILES: O=C(O5)C=C(C5)C(C4)C(C)(C(O)3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1
CH$IUPAC: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
CH$LINK: CAS 1672-46-4
CH$LINK: INCHIKEY SHIBSTMRCDJXLN-KCZCNTNESA-N
CH$LINK: COMPTOX DTXSID6051778

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 12.620 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$SPLASH: splash10-0a4j-0910000000-ed248e113374ee0278bf
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 999 999
  106 35 35
  107 658 658
  108 31 31
  109 294 294
  110 16 16
  111 71 71
  113 8 8
  114 8 8
  115 20 20
  117 212 212
  118 16 16
  119 623 623
  120 47 47
  121 266 266
  122 39 39
  123 63 63
  124 8 8
  125 200 200
  126 8 8
  128 35 35
  129 157 157
  130 43 43
  131 333 333
  132 43 43
  133 388 388
  134 24 24
  135 145 145
  137 35 35
  139 12 12
  141 39 39
  142 27 27
  143 309 309
  144 47 47
  145 349 349
  146 31 31
  147 619 619
  148 59 59
  149 114 114
  150 8 8
  151 31 31
  153 149 149
  154 8 8
  155 212 212
  156 31 31
  157 172 172
  158 27 27
  159 286 286
  160 43 43
  161 631 631
  162 59 59
  163 153 153
  165 16 16
  166 8 8
  167 47 47
  168 12 12
  169 114 114
  170 16 16
  171 165 165
  172 8 8
  173 133 133
  174 20 20
  175 94 94
  176 12 12
  177 78 78
  178 8 8
  179 8 8
  181 55 55
  182 16 16
  183 141 141
  184 16 16
  185 133 133
  186 16 16
  187 133 133
  188 20 20
  189 235 235
  190 20 20
  191 20 20
  193 16 16
  195 98 98
  196 16 16
  197 118 118
  198 12 12
  199 118 118
  200 20 20
  201 71 71
  202 8 8
  203 47 47
  204 8 8
  205 8 8
  207 27 27
  208 8 8
  209 67 67
  210 8 8
  211 118 118
  212 20 20
  213 102 102
  214 12 12
  215 59 59
  217 20 20
  221 39 39
  222 8 8
  223 43 43
  224 12 12
  225 47 47
  226 8 8
  227 102 102
  228 16 16
  229 98 98
  230 16 16
  231 16 16
  233 12 12
  235 35 35
  236 8 8
  237 43 43
  238 8 8
  239 20 20
  241 47 47
  242 12 12
  243 55 55
  247 8 8
  249 31 31
  251 31 31
  252 12 12
  253 35 35
  255 43 43
  259 8 8
  262 8 8
  263 35 35
  265 8 8
  267 20 20
  269 8 8
  271 12 12
  277 35 35
  281 27 27
  282 12 12
  283 8 8
  291 59 59
  292 8 8
  293 12 12
  295 16 16
  309 39 39
  310 8 8
  319 63 63
  320 8 8
  337 329 329
  338 71 71
  339 8 8
  355 192 192
  356 39 39
  373 39 39
  374 8 8
  391 35 35
  408 8 8
  413 47 47
  429 129 129
  430 31 31
  431 16 16
  454 16 16
//