ACCESSION: MSBNK-RIKEN-PR308428
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$SPLASH: splash10-0002-0930000400-b91106c22f302bef8ab4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  71.01302 29.0 29
  89.02415 134.0 134
  90.02752 6.0 6
  97.02735 5.0 5
  101.02335 111.0 111
  102.02795 11.0 11
  113.02278 36.0 36
  119.03236 20.0 20
  125.02627 30.0 30
  126.02747 6.0 6
  131.03445 173.0 173
  132.03929 7.0 7
  143.03706 7.0 7
  149.02542 6.0 6
  149.04561 1000.0 999
  150.04567 16.0 16
  150.05156 25.0 25
  151.0504 8.0 8
  161.04558 40.0 40
  191.05688 135.0 135
  221.06538 101.0 101
  222.06956 10.0 10
  233.06642 25.0 25
  251.08055 51.0 51
  281.0824 12.0 12
  281.09387 15.0 15
  293.0889 326.0 326
  294.09439 32.0 32
  295.08554 8.0 8
  311.09915 70.0 70
  769.47833 463.0 463
  769.52887 9.0 9
  770.47693 212.0 212
  770.52716 16.0 16
  771.48291 57.0 57
  772.48486 7.0 7
  772.50433 6.0 6
  815.47839 7.0 7
//