ACCESSION: MSBNK-RIKEN-PR308615
RECORD_TITLE: Ginsenoside Rg5; 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$NAME: Ginsenoside Rg5
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3
CH$LINK: INCHIKEY NJUXRKMKOFXMRX-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 9.627267
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 765.47945124783

PK$SPLASH: splash10-014i-3610002900-128588b16bc3d8496ac4
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.01892 14.0 14
  71.00909 44.0 44
  71.01307 43.0 43
  73.02914 31.0 31
  85.0281 58.0 58
  87.00581 13.0 13
  89.01689 20.0 20
  89.02277 31.0 31
  90.02766 14.0 14
  97.02711 15.0 15
  97.03468 56.0 56
  99.00591 23.0 23
  99.01057 18.0 18
  101.02011 91.0 91
  101.02759 60.0 60
  102.02728 20.0 20
  113.0235 125.0 125
  119.02499 14.0 14
  119.03439 34.0 34
  120.03844 17.0 17
  143.03349 33.0 33
  159.02795 65.0 65
  159.03658 13.0 13
  161.04414 293.0 293
  179.06265 14.0 14
  221.06088 56.0 56
  221.07469 34.0 34
  240.40034 34.0 34
  567.39893 19.0 19
  585.57678 22.0 22
  603.39606 14.0 14
  603.4187 88.0 88
  603.44916 59.0 59
  604.40186 16.0 16
  604.43378 33.0 33
  605.40417 14.0 14
  605.43481 21.0 21
  606.42273 13.0 13
  752.94177 41.0 41
  765.47815 1000.0 999
  765.60858 15.0 15
//