ACCESSION: MSBNK-RIKEN-PR308618
RECORD_TITLE: Ginsenoside Rg3(R-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$NAME: Ginsenoside Rg3(R-FORM)
CH$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 8.305883
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$SPLASH: splash10-0ik9-3900200000-252965e0ec5d5f9885aa
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  55.01863 21.0 21
  59.00964 17.0 17
  59.01282 48.0 48
  71.01247 229.0 229
  72.01392 7.0 7
  72.04743 8.0 8
  73.01393 33.0 33
  73.02648 81.0 81
  73.03095 77.0 77
  74.0349 12.0 12
  75.03291 7.0 7
  83.01331 64.0 64
  84.01993 16.0 16
  85.0293 147.0 147
  86.02817 6.0 6
  87.00745 6.0 6
  87.04384 9.0 9
  87.46561 7.0 7
  89.02303 227.0 227
  89.03296 6.0 6
  95.01161 17.0 17
  97.03074 8.0 8
  98.03208 7.0 7
  99.00729 37.0 37
  99.04475 6.0 6
  101.02297 1000.0 999
  102.02621 47.0 47
  102.35825 5.0 5
  113.02338 569.0 568
  114.02345 16.0 16
  114.0295 32.0 32
  115.02011 5.0 5
  115.03445 5.0 5
  119.03399 231.0 231
  125.01499 8.0 8
  125.02505 31.0 31
  125.09506 10.0 10
  126.03208 14.0 14
  129.0143 12.0 12
  129.01932 25.0 25
  131.03185 53.0 53
  132.03865 32.0 32
  134.32402 6.0 6
  137.03279 6.0 6
  143.03401 143.0 143
  144.03407 20.0 20
  149.04173 7.0 7
  159.02843 151.0 151
  160.0244 6.0 6
  160.03848 15.0 15
  161.04417 359.0 359
  161.06018 6.0 6
  161.22282 6.0 6
  162.04764 20.0 20
  179.0583 21.0 21
  192.28236 5.0 5
  221.06494 110.0 110
  222.07004 8.0 8
  227.25822 9.0 9
  245.31865 9.0 9
  284.93771 11.0 11
  331.26245 7.0 7
  364.47849 5.0 5
  373.26703 5.0 5
  375.26447 8.0 8
  375.28497 66.0 66
  375.29773 31.0 31
  375.32343 6.0 6
  375.3486 12.0 12
  376.30093 31.0 31
  376.42249 6.0 6
  376.45319 10.0 10
  429.30188 17.0 17
  432.58182 6.0 6
  443.33652 11.0 11
  444.3569 7.0 7
  459.38214 381.0 381
  460.3862 226.0 226
  461.36285 6.0 6
  461.39468 34.0 34
  462.40155 7.0 7
  471.37082 6.0 6
  475.29449 6.0 6
  477.33353 6.0 6
  494.76337 6.0 6
  513.39771 11.0 11
  513.44025 8.0 8
  517.39374 7.0 7
  529.34631 5.0 5
  537.2981 10.0 10
  537.33661 36.0 36
  537.35498 30.0 30
  537.38788 6.0 6
  538.34265 28.0 28
  539.32733 7.0 7
  539.34253 12.0 12
  555.39752 17.0 17
  567.41187 7.0 7
  603.42065 15.0 15
  621.36169 6.0 6
  621.41339 30.0 30
  621.4353 133.0 133
  621.46869 17.0 17
  621.50494 10.0 10
  621.86951 7.0 7
  621.90442 8.0 8
  622.42517 37.0 37
  622.4635 27.0 27
  623.46259 26.0 26
  783.4715 35.0 35
  783.51276 18.0 18
  786.45148 6.0 6
  786.51068 5.0 5
//