ACCESSION: MSBNK-RIKEN-PR308676
RECORD_TITLE: Ginsenoside Rg2; 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: Annotation level-1

CH$NAME: Ginsenoside Rg2
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₂O₁₃
CH$EXACT_MASS: 785.025
CH$SMILES: CC1OC(OC2C(O)C(O)C(CO)OC2OC2CC3(C)C(CC(O)C4C(CCC34C)C(C)(O)CCC=C(C)C)C3(C)CCC(O)C(C)(C)C23)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3
CH$LINK: INCHIKEY AGBCLJAHARWNLA-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.25
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 829.4955

PK$SPLASH: splash10-001i-0000000920-76bf783fce28a34720c6
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  59.01488 25.0 2
  60.59306 27.0 2
  71.01236 83.0 6
  71.01792 23.0 2
  84.53284 20.0 1
  85.02663 40.0 3
  89.02274 122.0 9
  97.02364 20.0 1
  97.03227 18.0 1
  101.02161 291.0 21
  101.26974 25.0 2
  102.03443 18.0 1
  103.03906 123.0 9
  113.02329 157.0 11
  113.0299 50.0 4
  117.05102 18.0 1
  119.03059 24.0 2
  119.03859 59.0 4
  127.03695 20.0 1
  144.03433 48.0 3
  161.04391 381.0 27
  162.03929 50.0 4
  163.0587 295.0 21
  182.83427 18.0 1
  205.06798 164.0 12
  205.08073 27.0 2
  215.04666 27.0 2
  324.46524 22.0 2
  391.27786 62.0 4
  399.63058 20.0 1
  405.55722 19.0 1
  405.73132 21.0 2
  413.77878 20.0 1
  414.92944 20.0 1
  422.48325 18.0 1
  428.85446 20.0 1
  441.13947 18.0 1
  450.40308 21.0 2
  450.48807 21.0 2
  452.48264 20.0 1
  452.58707 20.0 1
  453.16458 43.0 3
  454.97031 18.0 1
  455.2417 21.0 2
  457.36923 19.0 1
  471.02301 19.0 1
  475.37601 1053.0 75
  476.36292 18.0 1
  476.38373 124.0 9
  476.43417 18.0 1
  476.75717 21.0 2
  477.39099 36.0 3
  494.62286 18.0 1
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  539.40314 21.0 2
  546.52423 21.0 2
  559.40448 56.0 4
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  619.41852 192.0 14
  620.39868 31.0 2
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  622.80487 18.0 1
  622.98944 20.0 1
  637.43097 698.0 50
  637.77167 31.0 2
  638.39001 18.0 1
  638.43054 206.0 15
  638.46051 49.0 4
  638.97717 27.0 2
  639.422 80.0 6
  640.44092 18.0 1
  640.4679 25.0 2
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  688.50781 22.0 2
  732.48346 24.0 2
  783.39764 44.0 3
  783.48975 13938.0 999
  783.54193 20.0 1
  783.85608 18.0 1
  784.27069 29.0 2
  784.49213 6461.0 463
  784.55695 49.0 4
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  785.49597 1594.0 114
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  786.45227 25.0 2
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  786.53198 20.0 1
  799.1192 25.0 2
  828.45618 18.0 1
  829.4967 6052.0 434
  829.56079 20.0 1
//