ACCESSION: MSBNK-RIKEN-PR303736
RECORD_TITLE: Ginsenoside Rb1; 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$NAME: Ginsenoside Rb1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₄H₉₂O₂₃
CH$EXACT_MASS: 1109.307
CH$SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C
CH$IUPAC: InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,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-,51-,52+,53+,54-/m0/s1
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-JBDTYSNRSA-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 5.875216
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 1109.610216

PK$SPLASH: splash10-0aor-4900308807-fc48ca569b534cbc045f
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  325.12177 76.0 76
  343.12665 65.0 65
  425.34915 80.0 80
  444.39761 76.0 76
  487.15298 84.0 84
  487.17151 317.0 317
  488.1499 76.0 76
  505.18005 73.0 73
  507.20868 69.0 69
  605.43561 88.0 88
  649.26355 69.0 69
  650.24457 69.0 69
  651.19061 65.0 65
  651.22705 65.0 65
  652.23895 69.0 69
  667.20667 168.0 168
  667.23108 344.0 344
  667.26593 107.0 107
  668.23041 84.0 84
  668.25092 118.0 118
  669.22302 168.0 168
  767.47131 65.0 65
  767.5058 607.0 606
  768.50073 76.0 76
  769.50171 115.0 115
  785.46039 84.0 84
  785.49695 69.0 69
  786.48798 107.0 107
  786.51355 252.0 252
  787.54407 99.0 99
  849.03119 88.0 88
  929.51495 344.0 344
  929.54663 237.0 237
  930.54114 65.0 65
  947.52484 137.0 137
  947.56854 95.0 95
  948.53052 76.0 76
  948.59332 176.0 176
  950.56079 149.0 149
  1091.59814 65.0 65
  1091.63147 141.0 141
  1091.75061 92.0 92
  1092.57349 69.0 69
  1092.60339 252.0 252
  1092.64282 122.0 122
  1093.4895 95.0 95
  1102.14148 92.0 92
  1109.57654 229.0 229
  1109.61987 1000.0 999
  1109.65674 210.0 210
//