MassBank Record: MSBNK-Waters-WA001674
ACCESSION: MSBNK-Waters-WA001674
RECORD_TITLE: Digoxigenin; 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$NAME: Digoxigenin
CH$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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-052f-0009100000-8ae67465f915c45a70dc
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
107 8 8
110 8 8
122 90 90
123 12 12
125 8 8
131 12 12
153 51 51
155 59 59
163 8 8
167 8 8
189 16 16
201 16 16
309 8 8
321 8 8
337 196 196
338 35 35
355 709 709
356 149 149
357 16 16
373 462 462
374 114 114
375 12 12
391 999 999
392 243 243
393 20 20
408 161 161
409 39 39
413 35 35
414 20 20
429 168 168
430 27 27
431 8 8
432 78 78
433 16 16
454 12 12
//