ACCESSION: MSBNK-RIKEN-PR308578
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$SPLASH: splash10-0ik9-3900101000-fe6598ca77e5f23618b2
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  55.01639 9.0 9
  59.0124 70.0 70
  68.20621 6.0 6
  69.03121 6.0 6
  71.01306 283.0 283
  72.01688 5.0 5
  72.76193 5.0 5
  72.80994 7.0 7
  73.03004 110.0 110
  74.03333 6.0 6
  75.00929 22.0 22
  81.03439 12.0 12
  83.01438 42.0 42
  83.17524 8.0 8
  85.02895 176.0 176
  88.00919 10.0 10
  89.02328 187.0 187
  89.51617 6.0 6
  90.03053 9.0 9
  95.01273 34.0 34
  97.0294 41.0 41
  97.0359 9.0 9
  99.00792 66.0 66
  101.02302 1000.0 999
  101.07479 8.0 8
  101.47047 10.0 10
  102.02712 67.0 67
  102.53158 5.0 5
  103.02888 5.0 5
  103.03857 5.0 5
  103.04417 10.0 10
  113.02363 538.0 537
  114.02253 12.0 12
  114.0291 34.0 34
  115.0436 16.0 16
  119.03343 145.0 145
  125.02444 39.0 39
  129.01326 11.0 11
  129.01785 31.0 31
  130.01819 5.0 5
  131.03275 34.0 34
  131.04283 5.0 5
  141.02051 6.0 6
  143.03606 70.0 70
  147.17163 6.0 6
  149.0443 9.0 9
  159.02596 83.0 83
  159.0327 51.0 51
  160.03204 16.0 16
  161.045 343.0 343
  161.15378 6.0 6
  162.04466 24.0 24
  162.69278 6.0 6
  163.04765 7.0 7
  170.45926 16.0 16
  179.05695 9.0 9
  180.05693 11.0 11
  192.18236 5.0 5
  221.06209 58.0 58
  221.07214 12.0 12
  222.47775 6.0 6
  296.66333 5.0 5
  362.4288 5.0 5
  373.3064 12.0 12
  373.32318 6.0 6
  375.27295 7.0 7
  375.29727 46.0 46
  376.29782 15.0 15
  388.19046 6.0 6
  429.30478 6.0 6
  429.31903 7.0 7
  441.3674 10.0 10
  441.3815 10.0 10
  442.37411 14.0 14
  443.15097 9.0 9
  443.35431 11.0 11
  459.3801 217.0 217
  459.39908 53.0 53
  459.93048 6.0 6
  460.36932 23.0 23
  460.39175 130.0 130
  483.39725 5.0 5
  499.38196 6.0 6
  501.38168 9.0 9
  501.40967 5.0 5
  513.39795 16.0 16
  529.39001 9.0 9
  537.34003 57.0 57
  555.3985 9.0 9
  603.40417 6.0 6
  603.43579 18.0 18
  604.45294 11.0 11
  605.4035 5.0 5
  606.42688 9.0 9
  621.43585 112.0 112
  621.4895 17.0 17
  622.44562 96.0 96
  623.45593 26.0 26
  783.50281 22.0 22
  784.48022 23.0 23
  784.50922 9.0 9
//