MassBank Record: MSBNK-Waters-WA001673
ACCESSION: MSBNK-Waters-WA001673
RECORD_TITLE: Digoxigenin; LC-ESI-Q; MS; POS; 45 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4r-0419100000-348f744856a4cd60b902
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
102 16 16
103 8 8
104 24 24
105 31 31
107 55 55
109 55 55
111 8 8
114 8 8
117 8 8
119 24 24
121 35 35
122 78 78
123 12 12
125 27 27
131 20 20
133 39 39
135 24 24
139 8 8
143 12 12
145 31 31
147 86 86
149 31 31
151 8 8
153 223 223
155 227 227
156 8 8
157 8 8
159 47 47
161 149 149
162 8 8
163 43 43
167 20 20
169 12 12
171 8 8
173 16 16
175 27 27
177 12 12
179 8 8
181 16 16
183 8 8
185 16 16
187 43 43
189 98 98
190 8 8
191 8 8
193 8 8
195 12 12
197 12 12
199 27 27
201 102 102
202 12 12
203 16 16
205 8 8
207 12 12
209 16 16
211 16 16
213 35 35
215 35 35
227 20 20
229 27 27
231 20 20
233 8 8
235 8 8
241 16 16
243 27 27
247 12 12
253 16 16
255 16 16
267 8 8
271 8 8
277 31 31
281 12 12
285 8 8
291 59 59
292 12 12
293 20 20
295 12 12
309 106 106
310 16 16
311 8 8
319 59 59
320 12 12
327 12 12
337 874 874
338 180 180
339 8 8
355 999 999
356 219 219
357 16 16
373 309 309
374 59 59
391 498 498
392 114 114
393 12 12
408 47 47
409 8 8
413 59 59
414 12 12
429 149 149
430 35 35
431 16 16
432 59 59
433 8 8
454 20 20
//