ACCESSION: MSBNK-RIKEN-PR308604
RECORD_TITLE: Ginsenoside Rg3(S-FORM); 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$NAME: Ginsenoside Rg3(S-FORM)
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₂O₁₃
CH$EXACT_MASS: 785.025
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
CH$LINK: INCHIKEY RWXIFXNRCLMQCD-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 8.197184
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$SPLASH: splash10-0nt9-4900200000-1f306d8e25401b2eb459
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  52.93953 7.0 7
  57.03438 29.0 29
  59.01178 78.0 78
  59.0179 6.0 6
  70.73829 6.0 6
  70.80191 5.0 5
  70.99007 6.0 6
  71.01208 312.0 312
  71.0462 5.0 5
  72.01687 17.0 17
  73.02736 136.0 136
  74.47095 6.0 6
  81.03526 23.0 23
  83.01347 79.0 79
  85.02728 91.0 91
  85.0323 48.0 48
  86.00196 6.0 6
  86.02798 7.0 7
  87.00845 27.0 27
  87.03542 6.0 6
  87.04742 8.0 8
  89.02304 266.0 266
  90.02563 11.0 11
  95.01104 42.0 42
  97.02935 29.0 29
  99.00813 101.0 101
  99.04453 11.0 11
  101.0234 1000.0 999
  102.02258 10.0 10
  102.02876 23.0 23
  103.02721 11.0 11
  106.98053 5.0 5
  111.00939 6.0 6
  112.99509 5.0 5
  113.0229 734.0 733
  114.02538 31.0 31
  115.02277 7.0 7
  115.03965 10.0 10
  119.03471 103.0 103
  125.02438 45.0 45
  125.0912 6.0 6
  129.01862 53.0 53
  130.02092 15.0 15
  131.03421 53.0 53
  141.01715 8.0 8
  143.03363 108.0 108
  144.0343 6.0 6
  149.03934 8.0 8
  159.02939 158.0 158
  161.04555 297.0 297
  162.04338 22.0 22
  162.05307 10.0 10
  221.06328 50.0 50
  322.07449 7.0 7
  357.285 7.0 7
  375.28546 41.0 41
  375.30368 14.0 14
  375.31754 5.0 5
  391.30215 5.0 5
  421.34106 7.0 7
  441.36765 33.0 33
  443.35989 13.0 13
  443.37866 9.0 9
  459.38217 402.0 402
  460.38589 93.0 93
  460.4017 31.0 31
  461.39133 29.0 29
  487.40005 5.0 5
  501.32718 7.0 7
  514.41284 7.0 7
  529.40161 5.0 5
  532.08301 8.0 8
  537.33441 30.0 30
  537.36493 11.0 11
  585.40356 5.0 5
  603.43091 10.0 10
  606.4071 14.0 14
  606.42578 7.0 7
  611.6463 6.0 6
  621.40295 11.0 11
  621.43945 159.0 159
  622.43964 34.0 34
  622.47174 6.0 6
  623.44061 14.0 14
  623.81879 6.0 6
  783.45953 10.0 10
  783.49011 56.0 56
  785.52258 6.0 6
//