ACCESSION: MSBNK-RIKEN-PR308432
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$SMILES: CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
CH$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
CH$LINK: INCHIKEY HJRVLGWTJSLQIG-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 6.1149
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 815.479845104

PK$SPLASH: splash10-001a-4900000000-160b0cfa20f03440b40b
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  59.0139 117.0 117
  60.01892 9.0 9
  61.01671 6.0 6
  71.01268 159.0 159
  72.01553 11.0 11
  73.03186 8.0 8
  77.02472 12.0 12
  81.02946 16.0 16
  83.01552 11.0 11
  85.02908 37.0 37
  87.00636 14.0 14
  87.01315 6.0 6
  89.02424 1000.0 999
  90.02723 52.0 52
  97.02718 19.0 19
  97.03306 8.0 8
  99.00861 17.0 17
  101.02369 413.0 413
  102.02613 27.0 27
  111.00822 31.0 31
  111.01608 11.0 11
  113.02456 195.0 195
  114.02618 16.0 16
  115.03829 7.0 7
  119.03436 95.0 95
  125.02408 110.0 110
  131.03423 641.0 640
  132.0329 15.0 15
  132.04028 13.0 13
  139.0392 10.0 10
  143.02972 11.0 11
  143.03725 16.0 16
  143.71992 8.0 8
  144.03699 6.0 6
  149.04469 663.0 662
  150.04669 63.0 63
  151.04773 9.0 9
  159.03999 7.0 7
  191.05565 378.0 378
  192.05627 34.0 34
  193.05524 12.0 12
  233.06441 18.0 18
  234.06914 8.0 8
  293.08368 7.0 7
  293.09158 17.0 17
  391.28534 19.0 19
  457.38123 8.0 8
  459.33743 8.0 8
  475.37909 90.0 90
  475.42664 10.0 10
  476.3782 11.0 11
  476.39499 10.0 10
//