ACCESSION: MSBNK-RIKEN-PR303713
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$SPLASH: splash10-0aor-3900428503-2c2e390225078ffe0894
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  325.11111 75.0 75
  343.12961 28.0 28
  408.36725 78.0 78
  422.52179 46.0 46
  425.36142 28.0 28
  425.38693 28.0 28
  451.12982 33.0 33
  487.1571 308.0 308
  488.1731 34.0 34
  505.16995 147.0 147
  506.17307 67.0 67
  507.17261 28.0 28
  575.91473 34.0 34
  587.43359 28.0 28
  649.16785 33.0 33
  649.22815 178.0 178
  650.19916 42.0 42
  667.22302 643.0 642
  667.26666 44.0 44
  668.23865 244.0 244
  669.23059 29.0 29
  767.4248 28.0 28
  767.49042 106.0 106
  767.534 29.0 29
  768.49182 37.0 37
  769.52057 33.0 33
  785.45087 91.0 91
  785.48572 78.0 78
  785.51953 94.0 94
  785.552 33.0 33
  786.50739 124.0 124
  787.5127 44.0 44
  848.49286 60.0 60
  911.52454 28.0 28
  911.55487 49.0 49
  929.54132 34.0 34
  930.52759 36.0 36
  930.56488 31.0 31
  931.57202 64.0 64
  947.54651 125.0 125
  948.52258 55.0 55
  998.9314 28.0 28
  1091.44556 60.0 60
  1091.54126 29.0 29
  1091.59326 33.0 33
  1091.62659 145.0 145
  1092.56372 28.0 28
  1092.61792 29.0 29
  1092.65198 50.0 50
  1093.57202 46.0 46
  1109.5592 217.0 217
  1109.61426 1000.0 999
//