ACCESSION: MSBNK-RIKEN-PR308677
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: Annotation level-1

CH$NAME: Ginsenoside F2
CH$COMPOUND_CLASS: Triterpenoids
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 7.66
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 829.4955

PK$SPLASH: splash10-004i-0100001290-4697ee35be4a9be350e2
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  71.01006 20.0 1
  71.01463 47.0 3
  72.5843 16.0 1
  85.02637 35.0 2
  89.02212 130.0 9
  94.58997 21.0 1
  97.02932 18.0 1
  101.02242 213.0 14
  113.02521 307.0 20
  119.03072 167.0 11
  119.03675 109.0 7
  120.04568 18.0 1
  121.04005 26.0 2
  131.02473 37.0 2
  131.03287 44.0 3
  141.71851 41.0 3
  143.02919 68.0 4
  143.03551 104.0 7
  143.04152 40.0 3
  144.04175 20.0 1
  149.04958 17.0 1
  159.02682 113.0 7
  159.03455 28.0 2
  160.99315 16.0 1
  161.04347 869.0 57
  162.04619 55.0 4
  163.04665 20.0 1
  179.05473 292.0 19
  179.15865 50.0 3
  180.05429 18.0 1
  180.06068 19.0 1
  207.15456 27.0 2
  228.79305 21.0 1
  248.07014 28.0 2
  258.1322 17.0 1
  289.04712 22.0 1
  307.79495 30.0 2
  308.05695 28.0 2
  340.25766 16.0 1
  363.86224 20.0 1
  380.37979 23.0 2
  407.92023 22.0 1
  408.80917 24.0 2
  409.82007 25.0 2
  437.06699 16.0 1
  437.52524 21.0 1
  438.47885 26.0 2
  449.30908 23.0 2
  459.38272 87.0 6
  460.37683 34.0 2
  461.38437 26.0 2
  465.92886 16.0 1
  466.45935 17.0 1
  475.65369 41.0 3
  492.74393 16.0 1
  498.02353 29.0 2
  498.71381 21.0 1
  542.52533 23.0 2
  544.01172 20.0 1
  544.40338 21.0 1
  596.51471 18.0 1
  603.41504 16.0 1
  603.44031 19.0 1
  619.78815 23.0 2
  621.43878 1356.0 89
  621.93591 17.0 1
  622.42084 118.0 8
  622.44159 227.0 15
  622.4707 66.0 4
  623.4234 40.0 3
  623.45361 102.0 7
  624.44153 37.0 2
  639.10437 19.0 1
  640.20782 47.0 3
  667.46057 41.0 3
  680.33984 44.0 3
  710.83539 21.0 1
  770.96362 18.0 1
  783.48877 2023.0 132
  783.74896 18.0 1
  783.98981 57.0 4
  784.43445 48.0 3
  784.49652 1001.0 65
  784.75275 22.0 1
  785.49005 423.0 28
  786.47913 34.0 2
  786.51233 66.0 4
  787.52094 19.0 1
  787.60718 16.0 1
  802.17719 20.0 1
  803.44318 72.0 5
  809.92365 22.0 1
  810.94263 38.0 2
  827.61304 19.0 1
  829.29327 24.0 2
  829.4079 53.0 3
  829.49475 15270.0 999
  829.65466 18.0 1
//