ACCESSION: MSBNK-RIKEN-PR304334
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$SPLASH: splash10-0bt9-0791300000-968ae2d51f08dd6d6176
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  97.02848 126.0 126
  110.11044 173.0 173
  115.04315 150.0 150
  127.04056 543.0 542
  133.04996 307.0 307
  145.05453 268.0 268
  163.06027 1000.0 999
  163.15118 134.0 134
  199.01529 126.0 126
  199.06136 134.0 134
  202.164 157.0 157
  205.06723 283.0 283
  207.18021 134.0 134
  217.07144 189.0 189
  241.18973 134.0 134
  253.14041 134.0 134
  255.21072 157.0 157
  259.03848 126.0 126
  259.07465 323.0 323
  259.08582 929.0 928
  261.54718 134.0 134
  271.12775 157.0 157
  277.0968 142.0 142
  287.27551 126.0 126
  295.10455 126.0 126
  296.12109 150.0 150
  302.27972 134.0 134
  311.26346 189.0 189
  338.64221 276.0 276
  353.27185 142.0 142
  405.33203 134.0 134
  405.36411 165.0 165
  423.35049 126.0 126
  423.38382 134.0 134
  424.35825 142.0 142
  429.37955 157.0 157
  441.36423 197.0 197
  469.36276 189.0 189
  501.35938 165.0 165
  549.39484 173.0 173
  621.39691 370.0 370
//