MassBank Record: MSBNK-Waters-WA001675
ACCESSION: MSBNK-Waters-WA001675
RECORD_TITLE: Digoxigenin; LC-ESI-Q; MS; POS; 15 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-052f-0009600000-602d6d10d957e44aac3a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
102 27 27
163 16 16
355 12 12
373 16 16
391 999 999
392 286 286
393 27 27
408 552 552
409 118 118
410 16 16
413 16 16
429 106 106
430 12 12
431 8 8
432 82 82
433 8 8
436 12 12
451 24 24
459 20 20
470 8 8
//