ACCESSION: MSBNK-RIKEN-PR305345
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$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 845.49040985183

PK$SPLASH: splash10-0h00-3900401000-2dd8c31dbcfdd2b31b4f
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  57.03112 10.0 10
  59.01117 34.0 34
  59.01604 10.0 10
  71.01263 237.0 237
  73.02795 152.0 152
  74.03042 12.0 12
  75.00679 9.0 9
  81.03501 10.0 10
  83.01112 10.0 10
  85.02986 65.0 65
  86.03403 34.0 34
  87.00531 18.0 18
  88.01172 10.0 10
  89.02303 240.0 240
  95.01024 9.0 9
  96.0157 9.0 9
  97.02745 19.0 19
  99.00808 35.0 35
  101.0231 1000.0 999
  102.02175 31.0 31
  102.02801 28.0 28
  103.02852 11.0 11
  105.20571 9.0 9
  111.00666 9.0 9
  112.01278 15.0 15
  113.02231 426.0 426
  119.03302 164.0 164
  120.03448 13.0 13
  120.04159 10.0 10
  121.03463 10.0 10
  125.02406 19.0 19
  125.03079 22.0 22
  125.09353 23.0 23
  129.01932 34.0 34
  131.02988 29.0 29
  131.03595 34.0 34
  143.03546 57.0 57
  144.03722 9.0 9
  147.47527 10.0 10
  149.0443 30.0 30
  159.02609 58.0 58
  159.03381 11.0 11
  161.04552 307.0 307
  162.04733 20.0 20
  163.05029 10.0 10
  179.05064 24.0 24
  179.05952 14.0 14
  181.05095 11.0 11
  199.097 9.0 9
  221.06551 58.0 58
  222.06546 11.0 11
  259.28659 9.0 9
  390.3093 9.0 9
  391.2764 86.0 86
  391.29224 44.0 44
  391.31641 20.0 20
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  392.29587 9.0 9
  437.34302 20.0 20
  438.3295 10.0 10
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  457.3573 19.0 19
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  460.34888 9.0 9
  475.37704 874.0 873
  475.4978 11.0 11
  476.37054 37.0 37
  476.38696 131.0 131
  477.3688 18.0 18
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  555.33551 10.0 10
  559.38666 9.0 9
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  619.42188 20.0 20
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  644.99365 10.0 10
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  801.50775 12.0 12
//