ACCESSION: MSBNK-RIKEN-PR308497
RECORD_TITLE: Ginsenoside Rb3; 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$NAME: Ginsenoside Rb3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₅₃H₉₀O₂₂
CH$EXACT_MASS: 1079.281
CH$SMILES: CCC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C2CCC2C(C)(C)C(CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C53H90O22/c1-8-23(2)10-9-15-53(7,75-48-44(67)40(63)38(61)31(72-48)22-69-46-42(65)35(58)28(57)21-68-46)25-13-16-52(6)24-11-12-32-50(3,4)33(14-17-51(32,5)26(24)18-27(56)34(25)52)73-49-45(41(64)37(60)30(20-55)71-49)74-47-43(66)39(62)36(59)29(19-54)70-47/h10,24-49,54-67H,8-9,11-22H2,1-7H3
CH$LINK: INCHIKEY SNPYJWZTTUVUIS-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 6.186333
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 1077.58509854783

PK$SPLASH: splash10-01pt-3900000101-34f87a46cd9a4e4caf67
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  59.01252 74.0 74
  64.57427 7.0 7
  71.01102 97.0 97
  71.41784 6.0 6
  73.02796 30.0 30
  85.02653 22.0 22
  87.00812 6.0 6
  89.02377 597.0 596
  90.02402 18.0 18
  94.04947 8.0 8
  95.01011 6.0 6
  96.01307 9.0 9
  97.03126 8.0 8
  99.00858 10.0 10
  99.01673 6.0 6
  101.02316 453.0 453
  102.02956 16.0 16
  102.53702 7.0 7
  107.0302 7.0 7
  107.03651 6.0 6
  113.02431 244.0 244
  114.02818 7.0 7
  117.00692 6.0 6
  119.03211 84.0 84
  119.03677 67.0 67
  120.03375 25.0 25
  120.12711 7.0 7
  125.02198 101.0 101
  129.01561 14.0 14
  131.0343 379.0 379
  132.03564 6.0 6
  132.10156 6.0 6
  132.78662 13.0 13
  133.03748 17.0 17
  133.0462 8.0 8
  139.0415 16.0 16
  141.01549 10.0 10
  143.03455 57.0 57
  144.03525 10.0 10
  149.04497 1000.0 999
  149.15053 9.0 9
  150.03989 9.0 9
  150.04964 69.0 69
  150.53458 6.0 6
  151.04785 13.0 13
  159.0273 20.0 20
  159.03564 37.0 37
  160.02556 7.0 7
  160.03409 9.0 9
  161.04402 276.0 276
  162.05624 7.0 7
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  191.05544 278.0 278
  221.06407 72.0 72
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  945.50903 79.0 79
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  1077.53418 28.0 28
  1077.58472 226.0 226
//