MassBank Record: MSBNK-Waters-WA001671
ACCESSION: MSBNK-Waters-WA001671
RECORD_TITLE: Digoxigenin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4j-0910000000-ed248e113374ee0278bf
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
103 8 8
105 999 999
106 35 35
107 658 658
108 31 31
109 294 294
110 16 16
111 71 71
113 8 8
114 8 8
115 20 20
117 212 212
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454 16 16
//