ACCESSION: MSBNK-RIKEN-PR308509
RECORD_TITLE: Ginsenoside F2; 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$NAME: Ginsenoside F2
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C₄₂H₇₂O₁₃
CH$EXACT_MASS: 785.025
CH$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C
CH$IUPAC: InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3
CH$LINK: INCHIKEY SWIROVJVGRGSPO-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 7.656466
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 829.49549525183

PK$SPLASH: splash10-0229-1900007310-195ac15610d068065333
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  59.01257 7.0 7
  71.01128 79.0 79
  72.01709 12.0 12
  73.02613 16.0 16
  83.22501 8.0 8
  85.02551 13.0 13
  85.02874 7.0 7
  86.83189 7.0 7
  87.01393 10.0 10
  87.04305 6.0 6
  89.02369 201.0 201
  97.0265 12.0 12
  99.0079 12.0 12
  99.04554 9.0 9
  100.01617 6.0 6
  101.02412 265.0 265
  102.02642 16.0 16
  113.02409 214.0 214
  114.02643 14.0 14
  119.03285 226.0 226
  120.03911 13.0 13
  125.02256 17.0 17
  129.01736 6.0 6
  129.02438 6.0 6
  131.03398 32.0 32
  141.7751 7.0 7
  143.03262 52.0 52
  144.03258 7.0 7
  144.04025 6.0 6
  144.04762 10.0 10
  149.03658 7.0 7
  149.04643 7.0 7
  159.02864 94.0 94
  161.04506 722.0 721
  162.05357 35.0 35
  163.05244 6.0 6
  179.04131 26.0 26
  179.05508 221.0 221
  180.06204 15.0 15
  260.69757 6.0 6
  261.80783 6.0 6
  303.78519 6.0 6
  316.76279 6.0 6
  379.87903 6.0 6
  387.44907 6.0 6
  459.36609 11.0 11
  459.38135 25.0 25
  459.39865 29.0 29
  460.37955 28.0 28
  460.40759 6.0 6
  461.3576 13.0 13
  461.38156 9.0 9
  489.47318 14.0 14
  538.33112 6.0 6
  545.94452 8.0 8
  590.60571 7.0 7
  621.43689 1000.0 999
  621.49133 12.0 12
  622.05579 9.0 9
  622.43195 216.0 216
  622.45142 266.0 266
  623.42395 38.0 38
  623.48199 6.0 6
  623.91577 6.0 6
  624.4386 21.0 21
  663.44476 19.0 19
  664.46851 6.0 6
  783.42999 8.0 8
  783.48175 515.0 514
  783.55475 6.0 6
  784.46149 40.0 40
  784.48798 167.0 167
  785.48926 57.0 57
  787.51202 6.0 6
  791.05682 6.0 6
  810.46265 6.0 6
  810.9549 7.0 7
  829.46838 50.0 50
  829.4939 150.0 150
  829.52264 32.0 32
//