ACCESSION: MSBNK-Waters-WA001673
RECORD_TITLE: Digoxigenin; 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$NAME: Digoxigenin
CH$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 45 V

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

PK$SPLASH: splash10-0a4r-0419100000-348f744856a4cd60b902
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  102 16 16
  103 8 8
  104 24 24
  105 31 31
  107 55 55
  109 55 55
  111 8 8
  114 8 8
  117 8 8
  119 24 24
  121 35 35
  122 78 78
  123 12 12
  125 27 27
  131 20 20
  133 39 39
  135 24 24
  139 8 8
  143 12 12
  145 31 31
  147 86 86
  149 31 31
  151 8 8
  153 223 223
  155 227 227
  156 8 8
  157 8 8
  159 47 47
  161 149 149
  162 8 8
  163 43 43
  167 20 20
  169 12 12
  171 8 8
  173 16 16
  175 27 27
  177 12 12
  179 8 8
  181 16 16
  183 8 8
  185 16 16
  187 43 43
  189 98 98
  190 8 8
  191 8 8
  193 8 8
  195 12 12
  197 12 12
  199 27 27
  201 102 102
  202 12 12
  203 16 16
  205 8 8
  207 12 12
  209 16 16
  211 16 16
  213 35 35
  215 35 35
  227 20 20
  229 27 27
  231 20 20
  233 8 8
  235 8 8
  241 16 16
  243 27 27
  247 12 12
  253 16 16
  255 16 16
  267 8 8
  271 8 8
  277 31 31
  281 12 12
  285 8 8
  291 59 59
  292 12 12
  293 20 20
  295 12 12
  309 106 106
  310 16 16
  311 8 8
  319 59 59
  320 12 12
  327 12 12
  337 874 874
  338 180 180
  339 8 8
  355 999 999
  356 219 219
  357 16 16
  373 309 309
  374 59 59
  391 498 498
  392 114 114
  393 12 12
  408 47 47
  409 8 8
  413 59 59
  414 12 12
  429 149 149
  430 35 35
  431 16 16
  432 59 59
  433 8 8
  454 20 20
//