ACCESSION: MSBNK-Waters-WA002512
RECORD_TITLE: Digitoxigenine; 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$NAME: Digitoxigenine
CH$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 60 V

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

PK$SPLASH: splash10-0a4r-0931000000-2b0c6c96fc2a5dc83eb2
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  105 580 580
  106 31 31
  107 811 811
  108 67 67
  109 521 521
  110 39 39
  111 106 106
  113 12 12
  117 106 106
  119 333 333
  120 24 24
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  122 63 63
  123 133 133
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  398 47 47
//