ACCESSION: MSBNK-RIKEN-PR308602
RECORD_TITLE: Ginsenoside Rg6; 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$NAME: Ginsenoside Rg6
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₀O₁₂
CH$EXACT_MASS: 767.01
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(=C)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11,22-38,43-50H,3,10,12-19H2,1-2,4-9H3
CH$LINK: INCHIKEY ZVTVWDXRNMHGNY-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 7.570883
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$SPLASH: splash10-0w29-4900000000-01bbc8c4cdc285b7fdcb
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  57.03381 35.0 35
  59.01251 218.0 218
  60.01576 7.0 7
  69.03098 8.0 8
  69.03793 6.0 6
  71.01276 341.0 341
  71.11946 8.0 8
  72.99406 10.0 10
  73.02782 138.0 138
  75.00613 7.0 7
  83.01295 12.0 12
  83.19842 7.0 7
  85.02837 159.0 159
  86.03188 7.0 7
  87.00985 15.0 15
  87.04356 6.0 6
  87.04833 9.0 9
  88.04851 7.0 7
  89.02391 123.0 123
  90.02618 9.0 9
  95.0133 31.0 31
  97.02991 22.0 22
  99.00847 116.0 116
  99.04283 21.0 21
  101.02366 1000.0 999
  101.03546 10.0 10
  101.28976 16.0 16
  102.01884 25.0 25
  102.02759 36.0 36
  102.46774 6.0 6
  103.02844 9.0 9
  103.04099 112.0 112
  104.04137 11.0 11
  109.03378 7.0 7
  111.00847 14.0 14
  112.011 15.0 15
  112.57529 6.0 6
  112.90787 7.0 7
  113.02313 424.0 424
  113.05388 8.0 8
  114.03369 7.0 7
  115.04079 72.0 72
  116.04438 9.0 9
  119.03056 29.0 29
  119.03806 18.0 18
  125.01772 8.0 8
  125.02464 19.0 19
  126.02521 8.0 8
  127.04839 9.0 9
  129.04845 7.0 7
  131.03418 90.0 90
  132.03893 7.0 7
  137.6407 6.0 6
  143.03398 221.0 221
  144.0434 10.0 10
  145.0343 7.0 7
  145.05206 24.0 24
  153.23064 7.0 7
  154.02289 7.0 7
  156.28262 15.0 15
  159.02957 119.0 119
  159.14377 7.0 7
  160.03201 7.0 7
  161.00127 6.0 6
  161.04556 193.0 193
  162.04997 37.0 37
  163.05905 41.0 41
  179.05714 9.0 9
  205.07352 66.0 66
  265.1821 7.0 7
  322.6937 7.0 7
  455.3674 46.0 46
  456.34177 6.0 6
  456.35583 9.0 9
  457.36096 50.0 50
  457.37589 31.0 31
  458.36545 13.0 13
  469.37384 15.0 15
  489.45047 6.0 6
  527.36218 6.0 6
  554.3996 13.0 13
  571.38495 7.0 7
  601.40442 12.0 12
  619.43121 6.0 6
  620.43909 9.0 9
  621.02283 6.0 6
  765.44604 12.0 12
//