ACCESSION: MSBNK-Waters-WA002514
RECORD_TITLE: Digitoxigenine; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-002r-0009000000-aa317a4ea1d651a4c4cd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  107 39 39
  121 43 43
  135 129 129
  136 12 12
  149 12 12
  187 20 20
  189 12 12
  201 16 16
  203 16 16
  205 27 27
  215 16 16
  219 16 16
  231 43 43
  240 24 24
  257 27 27
  279 20 20
  293 59 59
  294 12 12
  311 27 27
  321 67 67
  322 12 12
  339 999 999
  340 251 251
  341 35 35
  357 165 165
  358 39 39
  375 631 631
  376 165 165
  377 20 20
  392 110 110
  393 24 24
  397 94 94
  398 27 27
//