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MassBank Record: MSBNK-RIKEN-PR308513

Ginsenoside F2; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR308513
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$SPLASH: splash10-0iki-5900100000-889ce3410f6b8aba3c08
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  59.01115 150.0 150
  71.01421 253.0 253
  71.03661 28.0 28
  73.02129 26.0 26
  73.02935 176.0 176
  81.03486 49.0 49
  83.01214 85.0 85
  83.01581 34.0 34
  83.35418 31.0 31
  83.50402 26.0 26
  85.02898 108.0 108
  85.03262 46.0 46
  85.9995 54.0 54
  89.021 398.0 398
  89.02774 103.0 103
  95.01288 82.0 82
  97.02567 60.0 60
  99.03954 34.0 34
  101.02389 699.0 698
  113.0238 1000.0 999
  119.03336 96.0 96
  119.04134 26.0 26
  121.03858 32.0 32
  125.01678 29.0 29
  129.0127 25.0 25
  131.02966 59.0 59
  131.03896 37.0 37
  139.21106 25.0 25
  143.0352 37.0 37
  144.03996 37.0 37
  159.02585 88.0 88
  159.03418 32.0 32
  160.02914 37.0 37
  161.04375 207.0 207
  161.04929 99.0 99
  163.05336 49.0 49
  180.0594 25.0 25
  196.1301 40.0 40
  208.20018 28.0 28
  252.87506 54.0 54
  377.29678 63.0 63
  459.37482 79.0 79
  459.39746 93.0 93
  460.39056 25.0 25
  460.41672 25.0 25
  461.38501 63.0 63
  461.4017 26.0 26
  530.40106 25.0 25
  537.34436 54.0 54
  621.42139 35.0 35
  621.44977 56.0 56
  622.43842 46.0 46
  803.86322 31.0 31
//

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