ACCESSION: MSBNK-RIKEN-PR305352
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$SPLASH: splash10-0w29-4900200000-54ffd30f8c6545d05a35
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.01163 73.0 73
  71.01367 363.0 363
  73.02984 117.0 117
  83.00957 52.0 52
  85.03008 166.0 166
  87.00418 47.0 47
  89.0172 52.0 52
  89.02486 192.0 192
  90.03015 57.0 57
  95.01398 65.0 65
  101.02207 1000.0 999
  102.02852 47.0 47
  113.02216 440.0 440
  114.0266 101.0 101
  114.03335 70.0 70
  119.03114 111.0 111
  119.0452 47.0 47
  125.02327 47.0 47
  131.02861 47.0 47
  141.0127 67.0 67
  143.03099 47.0 47
  149.04587 47.0 47
  159.03061 93.0 93
  161.04233 49.0 49
  186.70033 49.0 49
  338.68271 47.0 47
  391.28311 98.0 98
  392.28772 47.0 47
  445.29871 47.0 47
  455.34546 47.0 47
  456.34619 62.0 62
  475.37869 443.0 443
  476.37851 75.0 75
  477.39096 57.0 57
  555.90466 54.0 54
//