ACCESSION: MSBNK-RIKEN-PR304333
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$SPLASH: splash10-03ka-0095520300-4b9c05887816521a54a5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  163.03976 46.0 46
  187.14758 58.0 58
  204.18195 61.0 61
  238.76337 52.0 52
  241.07928 46.0 46
  259.05826 58.0 58
  259.08389 271.0 271
  275.45462 52.0 52
  277.99847 55.0 55
  295.08017 46.0 46
  295.10251 1000.0 999
  295.89285 49.0 49
  295.94244 58.0 58
  296.00003 75.0 75
  296.11121 95.0 95
  313.08411 49.0 49
  313.0932 156.0 156
  313.10855 513.0 512
  313.12158 444.0 444
  314.10596 98.0 98
  405.34854 49.0 49
  406.34445 110.0 110
  406.37061 69.0 69
  423.34207 95.0 95
  423.37045 161.0 161
  424.36221 78.0 78
  424.38239 92.0 92
  425.38608 49.0 49
  441.37216 52.0 52
  442.3667 46.0 46
  442.39264 46.0 46
  459.37442 193.0 193
  460.39587 52.0 52
  556.40955 46.0 46
  573.40741 92.0 92
  573.44177 86.0 86
  591.4245 222.0 222
  603.43573 55.0 55
  622.43567 95.0 95
  700.42444 49.0 49
  753.46375 46.0 46
  753.48615 49.0 49
  754.48639 49.0 49
  756.4718 49.0 49
  771.4411 164.0 164
  771.48029 239.0 239
  771.51105 49.0 49
//