ACCESSION: MSBNK-RIKEN-PR303904
RECORD_TITLE: Ginsenoside Rb2; 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$NAME: Ginsenoside Rb2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3
CH$LINK: INCHIKEY NODILNFGTFIURN-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 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 6.1441
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 1079.599651

PK$SPLASH: splash10-054k-0394601000-4f182193c73dae24f949
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  127.03957 129.0 129
  145.05792 223.0 223
  162.79828 129.0 129
  163.05447 353.0 353
  189.15221 121.0 121
  191.05986 183.0 183
  205.19547 89.0 89
  223.25157 98.0 98
  259.07327 411.0 411
  259.08707 277.0 277
  277.10062 98.0 98
  286.7442 76.0 76
  290.08817 80.0 80
  295.09598 763.0 762
  295.10965 728.0 727
  295.12332 112.0 112
  296.08105 192.0 192
  296.11981 85.0 85
  325.10315 353.0 353
  325.11798 420.0 420
  326.08957 76.0 76
  326.11847 94.0 94
  351.30884 80.0 80
  369.31464 80.0 80
  370.31433 80.0 80
  373.11441 89.0 89
  387.19327 112.0 112
  391.12381 89.0 89
  406.94983 76.0 76
  407.00345 89.0 89
  407.33813 89.0 89
  407.37497 1000.0 999
  408.36258 89.0 89
  409.3902 80.0 80
  425.37039 161.0 161
  425.38876 196.0 196
  443.37869 121.0 121
  444.40134 76.0 76
  457.13913 94.0 94
  460.15753 80.0 80
  466.60715 76.0 76
  481.55057 76.0 76
  557.414 85.0 85
  587.43073 89.0 89
  605.44275 89.0 89
  606.45483 165.0 165
  607.41803 121.0 121
  647.42847 94.0 94
  767.51801 98.0 98
  826.35516 179.0 179
//