ACCESSION: MSBNK-RIKEN-PR308525
RECORD_TITLE: Ginsenoside F2; 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$NAME: Ginsenoside F2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₂O₁₃
CH$EXACT_MASS: 785.025
CH$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)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)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
CH$LINK: INCHIKEY SWIROVJVGRGSPO-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 7.656466
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$SPLASH: splash10-0229-2900007300-9786e290a2fea6df68b6
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  61.53992 6.0 6
  71.01278 88.0 88
  71.02016 6.0 6
  73.02802 17.0 17
  85.02992 22.0 22
  87.00871 13.0 13
  87.01294 11.0 11
  87.04456 9.0 9
  89.02349 200.0 200
  90.02621 7.0 7
  91.02746 6.0 6
  95.02087 8.0 8
  97.02818 25.0 25
  99.00809 28.0 28
  101.02289 246.0 246
  102.02728 22.0 22
  103.03172 6.0 6
  113.02372 221.0 221
  113.03471 5.0 5
  114.02367 10.0 10
  115.04824 5.0 5
  119.00066 6.0 6
  119.03315 126.0 126
  120.03818 20.0 20
  125.02617 5.0 5
  129.02052 6.0 6
  131.03278 22.0 22
  143.03346 149.0 149
  144.02829 6.0 6
  144.03923 6.0 6
  149.04079 19.0 19
  149.04924 16.0 16
  159.02968 40.0 40
  161.04407 610.0 609
  161.05443 61.0 61
  162.04947 44.0 44
  179.04698 32.0 32
  179.05527 141.0 141
  180.05495 19.0 19
  202.8774 9.0 9
  250.72627 7.0 7
  311.94226 9.0 9
  318.56702 7.0 7
  319.27469 6.0 6
  324.13376 6.0 6
  352.55026 5.0 5
  459.38651 36.0 36
  460.39081 21.0 21
  461.38614 9.0 9
  461.3992 6.0 6
  462.3862 6.0 6
  471.86649 6.0 6
  540.46539 6.0 6
  603.41394 9.0 9
  604.43646 8.0 8
  620.4538 8.0 8
  621.4375 1000.0 999
  622.4375 328.0 328
  622.47333 35.0 35
  623.4425 76.0 76
  626.22742 6.0 6
  663.44067 9.0 9
  689.38623 8.0 8
  708.17493 8.0 8
  725.06299 7.0 7
  783.47321 126.0 126
  783.49927 251.0 251
  783.70099 6.0 6
  784.49579 193.0 193
  785.46185 6.0 6
  785.4931 27.0 27
  785.57312 9.0 9
  786.5437 5.0 5
  810.44098 6.0 6
  829.47089 58.0 58
  829.5047 103.0 103
//