ACCESSION: MSBNK-RIKEN-PR304338
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$SMILES: CC(C)=CCC[C@@](C)(O[C@H]1O[C@@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@]2(C)[C@@H]1[C@@H](O)C[C@H]1[C@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3[C@H](O)C[C@]21C
CH$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$SPLASH: splash10-0002-0491200100-eccfcfe1694afc8e0b2a
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  97.02776 185.0 185
  109.10756 98.0 98
  127.10745 185.0 185
  133.05159 293.0 293
  140.67926 78.0 78
  145.05495 161.0 161
  161.1326 117.0 117
  163.05766 273.0 273
  163.14886 102.0 102
  179.20375 117.0 117
  187.14932 341.0 341
  189.1615 180.0 180
  203.16368 83.0 83
  203.17377 176.0 176
  203.1869 83.0 83
  205.18614 88.0 88
  217.08339 132.0 132
  219.17407 78.0 78
  223.06424 259.0 259
  228.18156 88.0 88
  230.07336 83.0 83
  241.07007 98.0 98
  243.14786 78.0 78
  259.08438 576.0 575
  259.92465 102.0 102
  260.08002 83.0 83
  268.18695 88.0 88
  273.24814 83.0 83
  277.0842 83.0 83
  278.07303 78.0 78
  295.06598 78.0 78
  295.07645 83.0 83
  295.1015 1000.0 999
  295.1109 502.0 501
  296.09857 161.0 161
  297.10123 83.0 83
  297.254 88.0 88
  313.10632 224.0 224
  313.11905 141.0 141
  315.12244 83.0 83
  330.25562 83.0 83
  342.28201 83.0 83
  423.36621 78.0 78
  424.40533 102.0 102
  425.35873 88.0 88
  425.37674 83.0 83
  441.3732 273.0 273
  442.39017 195.0 195
  459.38086 83.0 83
  487.36911 78.0 78
  520.38275 78.0 78
  538.41504 78.0 78
  549.39716 88.0 88
  573.44409 83.0 83
  592.39703 88.0 88
  604.41827 88.0 88
  621.45721 78.0 78
  735.43701 93.0 93
  753.47681 78.0 78
  771.42743 98.0 98
  771.49939 322.0 322
  771.54742 78.0 78
//