ACCESSION: MSBNK-RIKEN-PR308639
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 811.48493055183

PK$SPLASH: splash10-0w29-4900000000-2e70e4d3d3e17e377232
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  59.01183 83.0 83
  69.03136 10.0 10
  71.01299 300.0 300
  72.0164 26.0 26
  73.02776 126.0 126
  74.03096 6.0 6
  74.25988 7.0 7
  81.03307 13.0 13
  81.036 5.0 5
  83.01273 41.0 41
  85.02935 178.0 178
  85.26071 6.0 6
  87.00709 15.0 15
  89.02354 280.0 280
  95.01382 31.0 31
  95.02189 7.0 7
  97.0264 34.0 34
  99.00782 76.0 76
  101.02349 1000.0 999
  102.02348 26.0 26
  103.02987 6.0 6
  103.03501 6.0 6
  104.96758 5.0 5
  111.0068 10.0 10
  112.01622 20.0 20
  113.02355 603.0 602
  114.02908 27.0 27
  115.04092 5.0 5
  119.0332 64.0 64
  119.03949 41.0 41
  122.04291 5.0 5
  125.02335 68.0 68
  126.02386 6.0 6
  129.01749 56.0 56
  131.03252 12.0 12
  141.01457 5.0 5
  143.03032 6.0 6
  144.04469 7.0 7
  149.04333 5.0 5
  159.02644 80.0 80
  159.03307 61.0 61
  159.17525 6.0 6
  161.01733 13.0 13
  161.04443 280.0 280
  162.04243 18.0 18
  179.05513 6.0 6
  182.52393 6.0 6
  221.06606 16.0 16
  439.3786 5.0 5
  511.35251 6.0 6
  537.40912 11.0 11
  603.41364 20.0 20
  603.43701 9.0 9
  604.42175 7.0 7
  605.44458 5.0 5
  606.42786 8.0 8
  765.4718 21.0 21
//