ACCESSION: MSBNK-RIKEN-PR305382
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$SPLASH: splash10-0fb9-4901800000-bc2772d57a33317722e8
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  55.01463 6.0 6
  59.01161 85.0 85
  60.01428 5.0 5
  71.01162 94.0 94
  73.02789 99.0 99
  76.26407 9.0 9
  83.01453 44.0 44
  84.01206 5.0 5
  85.02901 72.0 72
  86.00308 9.0 9
  86.02716 5.0 5
  87.00701 13.0 13
  87.01221 5.0 5
  87.0424 19.0 19
  87.04929 10.0 10
  89.02337 164.0 164
  90.02625 6.0 6
  95.00994 7.0 7
  95.72674 5.0 5
  97.0316 11.0 11
  99.00499 6.0 6
  99.01147 12.0 12
  101.02264 511.0 510
  102.02797 16.0 16
  103.03882 125.0 125
  104.04723 6.0 6
  107.13518 7.0 7
  112.0118 6.0 6
  113.02325 280.0 280
  114.02665 6.0 6
  115.03822 12.0 12
  119.03413 35.0 35
  119.0437 8.0 8
  119.14422 5.0 5
  125.01762 13.0 13
  125.02423 6.0 6
  126.09645 6.0 6
  127.03658 13.0 13
  129.01929 18.0 18
  131.03058 20.0 20
  131.0383 30.0 30
  143.03395 71.0 71
  143.04468 12.0 12
  145.04781 11.0 11
  159.03453 25.0 25
  161.03314 10.0 10
  161.04382 138.0 138
  161.06041 5.0 5
  162.04788 10.0 10
  163.06032 25.0 25
  163.07611 5.0 5
  164.06158 8.0 8
  205.06706 38.0 38
  205.07973 13.0 13
  331.28915 5.0 5
  349.27896 5.0 5
  349.29037 5.0 5
  373.2688 5.0 5
  391.28055 134.0 134
  391.32153 6.0 6
  392.2908 25.0 25
  393.30151 6.0 6
  395.40872 5.0 5
  429.3309 7.0 7
  439.31998 8.0 8
  446.30466 5.0 5
  457.36313 12.0 12
  458.3739 6.0 6
  459.35648 6.0 6
  463.76758 7.0 7
  475.24341 5.0 5
  475.33807 6.0 6
  475.37732 1000.0 999
  476.38 191.0 191
  476.4447 6.0 6
  477.36179 15.0 15
  477.4068 21.0 21
  478.38333 5.0 5
  493.31723 6.0 6
  529.38959 11.0 11
  529.40741 7.0 7
  535.32245 5.0 5
  545.38959 16.0 16
  589.41174 5.0 5
  619.39612 18.0 18
  619.42072 15.0 15
  620.43042 6.0 6
  637.4024 6.0 6
  637.44189 17.0 17
  637.50562 5.0 5
  638.44537 13.0 13
  639.38702 5.0 5
  741.58136 7.0 7
  783.45648 9.0 9
  783.48145 11.0 11
//