ACCESSION: MSBNK-RIKEN-PR304410
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$SPLASH: splash10-01ta-1233903100-072a656efc8432b9cdad
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  52.20818 46.0 46
  92.04151 95.0 95
  97.02923 44.0 44
  145.05368 36.0 36
  145.06064 46.0 46
  163.04593 89.0 89
  163.0585 388.0 388
  163.06895 163.0 163
  241.05969 40.0 40
  257.68051 40.0 40
  277.10449 42.0 42
  295.10461 437.0 437
  296.10486 32.0 32
  296.11893 32.0 32
  307.08987 54.0 54
  317.23721 32.0 32
  318.93091 32.0 32
  325.08502 32.0 32
  325.11487 1000.0 999
  377.24747 34.0 34
  413.29221 32.0 32
  413.31061 72.0 72
  414.30795 34.0 34
  431.25854 58.0 58
  431.28064 32.0 32
  431.31427 386.0 386
  432.30124 32.0 32
  432.32004 117.0 117
  433.29739 32.0 32
  449.30527 32.0 32
  449.33145 865.0 864
  450.319 129.0 129
  450.34048 199.0 199
  451.29022 40.0 40
  451.33142 143.0 143
  456.32935 95.0 95
  457.1293 34.0 34
  457.1532 268.0 268
  457.17838 70.0 70
  458.16855 68.0 68
  477.72696 34.0 34
  487.14142 70.0 70
  487.16953 292.0 292
  546.41113 40.0 40
  576.36798 32.0 32
  611.35376 64.0 64
  611.38751 362.0 362
  611.41718 34.0 34
  612.38214 247.0 247
  612.4093 95.0 95
  612.42957 34.0 34
  613.37555 91.0 91
  619.23645 40.0 40
  620.22156 80.0 80
  649.21228 68.0 68
  773.43158 111.0 111
  774.44183 32.0 32
  781.23529 125.0 125
  781.25854 60.0 60
  782.26056 66.0 66
  783.29395 36.0 36
  800.6853 34.0 34
  866.08051 32.0 32
  905.51196 36.0 36
  906.47919 46.0 46
  935.4812 34.0 34
  1067.52051 32.0 32
  1067.56079 32.0 32
  1068.52405 32.0 32
  1070.54504 32.0 32
  1098.54578 64.0 64
  1141.26965 32.0 32
  1229.37781 34.0 34
  1229.58228 519.0 518
  1229.67261 40.0 40
//