ACCESSION: MSBNK-RIKEN-PR308529
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$SPLASH: splash10-0w2i-4900000000-21819d39d1bc77dbdb44
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  57.02973 22.0 22
  59.01312 108.0 108
  71.01212 295.0 295
  73.02321 22.0 22
  73.02805 25.0 25
  75.00751 19.0 19
  83.01039 50.0 50
  83.01488 39.0 39
  83.12638 30.0 30
  83.14888 27.0 27
  83.19183 19.0 19
  85.02811 47.0 47
  88.01266 19.0 19
  89.02352 508.0 507
  90.02828 23.0 23
  97.03198 28.0 28
  99.01117 23.0 23
  101.02273 1000.0 999
  103.03413 23.0 23
  113.02331 498.0 498
  113.19261 19.0 19
  113.55685 20.0 20
  114.02944 21.0 21
  116.92616 21.0 21
  119.0326 317.0 317
  120.04148 23.0 23
  125.09267 19.0 19
  129.02148 42.0 42
  130.0201 19.0 19
  143.03658 70.0 70
  156.37648 19.0 19
  156.69696 27.0 27
  159.03053 124.0 124
  159.67763 19.0 19
  161.04422 318.0 318
  162.05652 39.0 39
  179.05515 49.0 49
  376.29626 19.0 19
  443.32788 20.0 20
  459.36746 33.0 33
  459.38617 102.0 102
  537.32513 21.0 21
  539.00366 19.0 19
  621.43127 55.0 55
  622.45105 58.0 58
  623.45129 20.0 20
//