ACCESSION: MSBNK-RIKEN-PR307602
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$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/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
CH$LINK: INCHIKEY GZYPWOGIYAIIPV-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 5.88955
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 1153.60114185183

PK$SPLASH: splash10-0a6r-0910000100-5d7b0c1c91853621afcc
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  59.01294 50.0 50
  71.01398 131.0 131
  89.02529 56.0 56
  101.01614 50.0 50
  101.02442 225.0 225
  107.02803 50.0 50
  113.01845 108.0 108
  113.02384 197.0 197
  119.03422 247.0 247
  119.04079 78.0 78
  125.02421 108.0 108
  131.01917 58.0 58
  131.03326 122.0 122
  143.03339 167.0 167
  159.03717 50.0 50
  161.04224 83.0 83
  161.04919 183.0 183
  179.056 811.0 810
  179.07083 50.0 50
  204.7148 50.0 50
  221.06024 342.0 342
  233.06577 50.0 50
  245.07066 108.0 108
  247.93245 72.0 72
  253.11684 56.0 56
  264.08615 50.0 50
  323.10443 158.0 158
  325.10648 53.0 53
  403.3768 67.0 67
  491.22464 83.0 83
  505.50345 58.0 58
  622.42352 50.0 50
  650.69946 61.0 61
  728.04968 53.0 53
  765.49023 58.0 58
  766.45959 58.0 58
  783.453 125.0 125
  783.49664 108.0 108
  783.54224 53.0 53
  784.5047 125.0 125
  785.51593 69.0 69
  879.50598 69.0 69
  945.55621 286.0 286
  945.6366 50.0 50
  946.54944 114.0 114
  951.04877 58.0 58
  1048.32764 64.0 64
  1106.27612 72.0 72
  1107.53076 111.0 111
  1107.59851 1000.0 999
  1107.64844 222.0 222
  1108.55859 158.0 158
  1108.61267 375.0 375
  1109.57031 142.0 142
  1109.64966 50.0 50
//