ACCESSION: MSBNK-RIKEN-PR304347
RECORD_TITLE: Ginsenoside F3; 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$NAME: Ginsenoside F3
CH$COMPOUND_CLASS: Triterpenoids
CH$FORMULA: C₄₁H₇₀O₁₃
CH$EXACT_MASS: 770.998
CH$SMILES: CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]21C
CH$IUPAC: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-52-35-32(49)29(46)24(44)18-51-35)21-11-15-39(6)28(21)22(42)16-26-38(5)14-12-27(45)37(3,4)34(38)23(43)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,38-,39-,40-,41+/m0/s1
CH$LINK: INCHIKEY HJRVLGWTJSLQIG-TVOOLRDFSA-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 POSITIVE
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 6.1149
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 771.4889188

PK$SPLASH: splash10-059b-2930000000-4967145a6802dd6c07dc
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  57.0311 226.0 226
  85.01974 160.0 160
  85.02929 151.0 151
  95.08875 255.0 255
  96.09251 151.0 151
  97.0242 170.0 170
  97.03264 1000.0 999
  105.06775 189.0 189
  107.1004 189.0 189
  109.02754 189.0 189
  109.10715 660.0 659
  115.04149 217.0 217
  121.09933 189.0 189
  123.11533 151.0 151
  123.12608 198.0 198
  127.046 340.0 340
  133.02959 151.0 151
  133.04601 160.0 160
  133.05185 321.0 321
  135.11699 425.0 425
  145.09314 236.0 236
  145.10689 151.0 151
  147.11264 189.0 189
  151.11334 151.0 151
  151.36383 189.0 189
  159.11646 189.0 189
  159.123 179.0 179
  161.13486 179.0 179
  162.14427 151.0 151
  163.05505 283.0 283
  167.07738 198.0 198
  181.1116 170.0 170
  187.1523 189.0 189
  189.16335 387.0 387
  195.11429 151.0 151
  200.15685 179.0 179
  201.16263 160.0 160
  203.17758 358.0 358
  212.06531 160.0 160
  215.18495 151.0 151
  219.17142 151.0 151
  232.21072 151.0 151
  270.19678 821.0 820
  273.23175 189.0 189
  406.34219 151.0 151
//