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MassBank Record: PR304340

Ginsenoside F3; LC-ESI-QTOF; MS2

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

ACCESSION: PR304340
RECORD_TITLE: Ginsenoside F3; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-06rt-0970410000-afae585b8ef0a5867c3d
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  85.02809 301.0 301
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  133.04675 506.0 505
  133.05539 788.0 787
  133.09955 103.0 103
  134.05505 231.0 231
  145.048 699.0 698
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  147.11458 103.0 103
  149.1221 122.0 122
  149.13214 103.0 103
  151.10866 128.0 128
  157.04109 103.0 103
  157.04874 109.0 109
  163.0612 1000.0 999
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  197.13522 115.0 115
  203.17679 455.0 455
  204.17516 103.0 103
  207.17731 205.0 205
  217.19507 109.0 109
  219.21449 103.0 103
  221.1882 103.0 103
  223.05923 340.0 340
  233.19095 147.0 147
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  272.2515 103.0 103
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  295.11215 705.0 704
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  296.11041 250.0 250
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  346.29376 103.0 103
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  423.35861 314.0 314
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  443.38739 103.0 103
  445.35449 103.0 103
  451.35501 128.0 128
  459.3924 558.0 557
  460.39795 218.0 218
  475.97699 186.0 186
  507.28738 122.0 122
  519.37177 179.0 179
  567.39813 244.0 244
  573.40692 173.0 173
  585.40442 282.0 282
  604.40228 103.0 103
//

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