ACCESSION: MSBNK-RIKEN-PR308723
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 1273.57063

PK$SPLASH: splash10-004i-0090000000-1a2239468494d576307c
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  52.33921 24.0 2
  98.24046 22.0 2
  179.05894 44.0 4
  257.06396 19.0 2
  483.242 16.0 2
  490.98633 17.0 2
  581.74188 29.0 3
  586.52063 26.0 3
  617.25708 18.0 2
  620.71021 20.0 2
  644.01874 23.0 2
  649.32843 30.0 3
  741.55939 39.0 4
  746.66577 20.0 2
  817.52625 16.0 2
  821.47913 35.0 3
  839.66052 16.0 2
  850.58167 17.0 2
  863.49091 18.0 2
  891.54608 50.0 5
  891.77582 16.0 2
  903.36542 26.0 3
  903.41443 38.0 4
  903.47443 164.0 16
  904.45825 28.0 3
  906.45563 17.0 2
  926.54028 17.0 2
  991.84967 44.0 4
  1065.50085 37.0 4
  1066.53345 17.0 2
  1068.49475 24.0 2
  1095.45483 20.0 2
  1095.50598 113.0 11
  1095.5387 65.0 6
  1095.57434 17.0 2
  1095.61169 20.0 2
  1096.47278 34.0 3
  1096.54797 55.0 5
  1097.5332 51.0 5
  1100.86877 16.0 2
  1132.46509 17.0 2
  1136.02905 18.0 2
  1151.26453 17.0 2
  1181.47754 22.0 2
  1198.59851 21.0 2
  1226.77979 18.0 2
  1227.56458 10134.0 999
  1227.63159 150.0 15
  1227.67896 16.0 2
  1227.7583 17.0 2
  1228.05457 20.0 2
  1228.57056 6362.0 627
  1228.66455 56.0 6
  1228.7124 16.0 2
  1229.49036 33.0 3
  1229.57422 2636.0 260
  1229.66907 36.0 4
  1229.94446 33.0 3
  1230.14941 17.0 2
  1230.56299 578.0 57
  1230.60522 299.0 29
  1230.67786 50.0 5
  1230.75403 23.0 2
  1230.82117 20.0 2
  1231.01086 27.0 3
  1231.55005 115.0 11
  1231.59619 121.0 12
  1232.54956 17.0 2
  1232.61389 20.0 2
  1237.69714 17.0 2
  1240.48828 16.0 2
  1273.57605 381.0 38
  1273.62622 94.0 9
//