ACCESSION: MSBNK-RIKEN-PR308652
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$SPLASH: splash10-014i-1900001800-d8f31d9758146843005a
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  71.01447 14.0 14
  71.81762 15.0 15
  71.93575 14.0 14
  73.02475 18.0 18
  73.42477 19.0 19
  75.21236 15.0 15
  85.02065 21.0 21
  85.02939 51.0 51
  89.02425 18.0 18
  89.05804 14.0 14
  98.02902 23.0 23
  99.00615 14.0 14
  101.02451 335.0 335
  113.01197 38.0 38
  113.02129 143.0 143
  114.02777 14.0 14
  119.03215 48.0 48
  125.01818 19.0 19
  126.0471 16.0 16
  139.50024 15.0 15
  143.03056 15.0 15
  149.04604 16.0 16
  158.45592 18.0 18
  159.02243 14.0 14
  159.03331 78.0 78
  161.04366 337.0 337
  162.04575 29.0 29
  179.05714 20.0 20
  221.06966 18.0 18
  309.96371 18.0 18
  322.13577 16.0 16
  385.41382 15.0 15
  421.58005 14.0 14
  425.3949 15.0 15
  429.4068 22.0 22
  465.38831 18.0 18
  603.4209 113.0 113
  604.41113 29.0 29
  604.43121 36.0 36
  604.68213 17.0 17
  764.30042 16.0 16
  765.47729 1000.0 999
  765.58185 18.0 18
//