ACCESSION: MSBNK-RIKEN-PR305375
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: registered in RIKEN PlaSMA

CH$NAME: Ginsenoside Rg2
CH$COMPOUND_CLASS: Triterpene saponins
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 6.2516
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 829.49549525183

PK$SPLASH: splash10-004i-3901700000-c5ed46d491fe77d6f1e6
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  55.0206 6.0 6
  57.03639 6.0 6
  59.01267 87.0 87
  71.0118 151.0 151
  73.02129 6.0 6
  73.02773 75.0 75
  74.03082 5.0 5
  83.01106 6.0 6
  83.01602 7.0 7
  84.01945 6.0 6
  85.02708 122.0 122
  86.03288 6.0 6
  87.00591 17.0 17
  89.02435 106.0 106
  91.73756 5.0 5
  95.01071 12.0 12
  95.01667 6.0 6
  96.01564 7.0 7
  97.03343 5.0 5
  98.03213 7.0 7
  98.34328 7.0 7
  99.00903 31.0 31
  99.03991 14.0 14
  99.04984 6.0 6
  101.02303 606.0 605
  102.02625 24.0 24
  103.03896 86.0 86
  104.03658 6.0 6
  104.05103 10.0 10
  113.02312 308.0 308
  113.55038 6.0 6
  113.60276 6.0 6
  115.0395 49.0 49
  116.0484 5.0 5
  119.03208 24.0 24
  119.03925 22.0 22
  120.04179 12.0 12
  125.02495 13.0 13
  126.02724 11.0 11
  127.03385 6.0 6
  129.01717 11.0 11
  131.02098 5.0 5
  131.03459 62.0 62
  132.04134 12.0 12
  142.93929 5.0 5
  143.03369 132.0 132
  144.03793 15.0 15
  144.04268 6.0 6
  145.05049 12.0 12
  146.05765 8.0 8
  159.02919 41.0 41
  161.03348 7.0 7
  161.04459 127.0 127
  163.05507 6.0 6
  163.06567 7.0 7
  188.36644 7.0 7
  200.27184 6.0 6
  205.06792 25.0 25
  205.0755 32.0 32
  207.07062 5.0 5
  259.20505 6.0 6
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  329.22324 5.0 5
  337.60895 8.0 8
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  348.25446 5.0 5
  348.27191 5.0 5
  349.27328 8.0 8
  355.31021 9.0 9
  371.24844 9.0 9
  374.30215 12.0 12
  375.28259 5.0 5
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  391.25723 6.0 6
  391.27924 68.0 68
  391.29111 91.0 91
  391.31238 5.0 5
  392.29065 17.0 17
  392.31229 5.0 5
  394.36987 7.0 7
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  457.37036 18.0 18
  458.37671 8.0 8
  458.3916 6.0 6
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  459.37323 5.0 5
  475.37897 1000.0 999
  475.48053 6.0 6
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  476.41248 12.0 12
  477.36987 31.0 31
  477.38803 40.0 40
  478.38885 6.0 6
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  503.37006 5.0 5
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  530.40491 7.0 7
  535.33099 6.0 6
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  577.41687 6.0 6
  619.39294 6.0 6
  619.42236 50.0 50
  620.40076 6.0 6
  620.42572 24.0 24
  621.45099 6.0 6
  637.42853 10.0 10
  640.4068 5.0 5
  783.49518 5.0 5
  784.48608 8.0 8
//