ACCESSION: MSBNK-RIKEN-PR308576
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$SPLASH: splash10-0w29-4900000000-65bbdbaa276489c6111b
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  57.03229 15.0 15
  59.00996 38.0 38
  59.0133 116.0 116
  60.01869 15.0 15
  67.91178 8.0 8
  70.02918 9.0 9
  71.01254 251.0 251
  71.02071 21.0 21
  73.02804 214.0 214
  74.02995 9.0 9
  76.31197 7.0 7
  83.01119 53.0 53
  83.01765 28.0 28
  85.02859 176.0 176
  86.00196 18.0 18
  87.00681 9.0 9
  88.01265 11.0 11
  89.02473 244.0 244
  94.47928 11.0 11
  95.01091 7.0 7
  95.01662 26.0 26
  97.00996 7.0 7
  97.02656 28.0 28
  97.03316 33.0 33
  98.02944 7.0 7
  99.00803 78.0 78
  99.04206 13.0 13
  100.01896 8.0 8
  101.02366 1000.0 999
  102.02622 18.0 18
  103.0366 89.0 89
  103.04317 58.0 58
  104.04147 31.0 31
  111.00712 18.0 18
  112.01571 20.0 20
  112.40534 7.0 7
  113.02342 358.0 358
  114.02469 47.0 47
  114.03014 13.0 13
  115.03676 24.0 24
  115.0418 35.0 35
  119.03207 52.0 52
  125.02418 83.0 83
  127.03753 17.0 17
  129.01331 16.0 16
  129.02089 8.0 8
  131.03371 91.0 91
  131.04253 17.0 17
  133.05556 8.0 8
  143.03679 173.0 173
  144.03307 11.0 11
  144.03952 15.0 15
  144.59467 11.0 11
  145.05138 16.0 16
  159.01616 13.0 13
  159.02789 102.0 102
  159.03357 45.0 45
  161.04399 234.0 234
  162.04996 27.0 27
  163.06306 17.0 17
  204.06262 9.0 9
  205.07397 74.0 74
  233.0735 8.0 8
  439.34335 10.0 10
  457.34586 28.0 28
  457.36807 34.0 34
  458.35095 14.0 14
  458.36902 18.0 18
  459.36481 15.0 15
  467.38046 8.0 8
  498.37567 9.0 9
  528.40045 10.0 10
  601.42352 8.0 8
  619.39911 12.0 12
  766.46161 8.0 8
//