ACCESSION: MSBNK-RIKEN-PR305342
RECORD_TITLE: Ginsenoside Rf; 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$NAME: Ginsenoside Rf
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₂H₇₂O₁₄
CH$EXACT_MASS: 801.024
CH$SMILES: CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY UZIOUZHBUYLDHW-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 5.936983
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 799.48493054783

PK$SPLASH: splash10-0002-1600201900-ff5d5c3cb645154fc1cb
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.01205 18.0 18
  71.01305 53.0 53
  73.02916 41.0 41
  89.02135 17.0 17
  100.04451 18.0 18
  101.02259 77.0 77
  101.02699 50.0 50
  102.02686 41.0 41
  113.01839 17.0 17
  113.02599 45.0 45
  114.02772 21.0 21
  119.03408 26.0 26
  131.03139 18.0 18
  142.14603 17.0 17
  143.03072 103.0 103
  143.95575 18.0 18
  159.03487 17.0 17
  161.04747 144.0 144
  179.04767 71.0 71
  221.0632 17.0 17
  391.26755 20.0 20
  416.38858 31.0 31
  429.85791 17.0 17
  475.3743 115.0 115
  475.42984 17.0 17
  476.3544 37.0 37
  476.38361 17.0 17
  620.34772 18.0 18
  637.43073 136.0 136
  637.84509 17.0 17
  638.42346 18.0 18
  638.47076 20.0 20
  639.42902 17.0 17
  752.84772 18.0 18
  799.48364 1000.0 999
//