ACCESSION: MSBNK-RIKEN-PR304409
RECORD_TITLE: Digitonin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Digitonin
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C56H92O29
CH$EXACT_MASS: 1229.323
CH$SMILES: C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C
CH$IUPAC: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
CH$LINK: INCHIKEY
UVYVLBIGDKGWPX-KUAJCENISA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.986633
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1229.579703
PK$SPLASH: splash10-03dj-0822900000-971652612b4e0b50797c
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
85.02502 23.0 23
86.1077 21.0 21
91.04126 68.0 68
97.01985 54.0 54
97.02901 21.0 21
103.03632 32.0 32
107.0965 39.0 39
115.03902 118.0 118
125.09968 24.0 24
127.0324 21.0 21
127.04073 95.0 95
133.04813 66.0 66
145.037 60.0 60
145.04941 177.0 177
145.06186 28.0 28
147.05504 21.0 21
148.06412 21.0 21
163.06004 1000.0 999
164.0484 23.0 23
164.0563 28.0 28
179.11087 31.0 31
184.11925 58.0 58
223.05933 21.0 21
226.23026 21.0 21
229.15433 23.0 23
239.1868 25.0 25
241.07394 60.0 60
251.17654 24.0 24
259.05807 24.0 24
259.07538 21.0 21
259.08615 48.0 48
260.08249 27.0 27
260.09085 24.0 24
269.17517 27.0 27
288.20264 21.0 21
289.10663 21.0 21
289.20425 21.0 21
289.21826 21.0 21
290.08182 23.0 23
295.09595 44.0 44
295.11328 72.0 72
296.11081 35.0 35
305.21854 21.0 21
317.25043 23.0 23
319.25476 21.0 21
325.11014 99.0 99
326.09872 23.0 23
326.12442 27.0 27
339.24283 23.0 23
355.26163 27.0 27
357.25766 46.0 46
375.27094 21.0 21
377.27176 21.0 21
384.71954 24.0 24
395.28745 64.0 64
396.29346 23.0 23
413.30261 197.0 197
414.3165 60.0 60
429.21664 23.0 23
431.28387 43.0 43
431.31177 357.0 357
431.32666 241.0 241
432.24014 21.0 21
432.26141 25.0 25
432.30701 51.0 51
432.323 76.0 76
433.25357 21.0 21
433.33066 50.0 50
433.78708 24.0 24
449.29358 59.0 59
449.32877 452.0 452
449.3555 23.0 23
450.32861 86.0 86
451.32257 25.0 25
492.30679 23.0 23
545.33417 24.0 24
575.35016 21.0 21
611.37909 28.0 28
612.37109 25.0 25
613.36633 27.0 27
//
