ACCESSION: MSBNK-RIKEN-PR308722
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: Annotation level-1

CH$NAME: Digitonin
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C₅₆H₉₂O₂₉
CH$EXACT_MASS: 1229.323
CH$SMILES: CC1C2C(OC11CCC(C)CO1)C(O)C1C3CCC4CC(OC5OC(CO)C(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(O)CC4(C)C3CCC21C
CH$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
CH$LINK: INCHIKEY UVYVLBIGDKGWPX-UHFFFAOYSA-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 NEGATIVE
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 6.98
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 1227.56515

PK$SPLASH: splash10-004i-1090000000-7351895e1f7fc144e992
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  57.61714 17.0 4
  72.61224 16.0 4
  73.12509 18.0 4
  99.00938 21.0 5
  143.0271 30.0 7
  161.04666 20.0 5
  171.16156 20.0 5
  323.52982 19.0 4
  326.29166 17.0 4
  589.42877 16.0 4
  600.14423 17.0 4
  609.37305 39.0 9
  617.19446 17.0 4
  716.67572 27.0 6
  771.39484 22.0 5
  772.45898 33.0 8
  772.48163 16.0 4
  778.1568 17.0 4
  781.31415 27.0 6
  828.5152 16.0 4
  884.21875 16.0 4
  903.43414 173.0 40
  903.48645 72.0 17
  904.42926 36.0 8
  904.47052 36.0 8
  904.49969 18.0 4
  915.41956 40.0 9
  929.46497 51.0 12
  929.90436 16.0 4
  933.46222 24.0 6
  935.45325 19.0 4
  1048.53674 23.0 5
  1066.58044 43.0 10
  1095.50171 213.0 49
  1095.54358 158.0 37
  1096.47302 22.0 5
  1096.57483 20.0 5
  1097.48511 20.0 5
  1098.54614 16.0 4
  1213.76587 17.0 4
  1227.31934 26.0 6
  1227.5697 4308.0 999
  1227.70105 19.0 4
  1227.75134 17.0 4
//