ACCESSION: MSBNK-RIKEN-PR308401
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$SPLASH: splash10-001a-5900000000-1adb8cdeb156f5c42d17
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  59.01265 130.0 130
  60.01859 14.0 14
  60.34164 6.0 6
  71.01225 157.0 157
  72.01482 5.0 5
  73.0298 38.0 38
  75.00823 6.0 6
  79.01713 5.0 5
  81.03109 5.0 5
  83.01397 12.0 12
  84.01995 9.0 9
  85.02866 41.0 41
  87.4883 5.0 5
  89.02372 1000.0 999
  90.02783 53.0 53
  95.01572 10.0 10
  97.02951 63.0 63
  100.01637 10.0 10
  101.02358 291.0 291
  102.02901 28.0 28
  107.01464 9.0 9
  111.00657 34.0 34
  111.29385 6.0 6
  113.02397 159.0 159
  114.02821 8.0 8
  115.03553 6.0 6
  119.03296 69.0 69
  121.03713 10.0 10
  125.0234 112.0 112
  125.09416 5.0 5
  126.01815 7.0 7
  126.02377 6.0 6
  127.03954 5.0 5
  131.03349 519.0 518
  132.037 25.0 25
  139.03664 25.0 25
  143.03474 28.0 28
  149.0446 604.0 603
  150.04456 8.0 8
  150.05228 21.0 21
  151.05051 10.0 10
  153.02074 5.0 5
  161.05008 6.0 6
  165.00427 8.0 8
  191.05579 414.0 414
  192.04926 13.0 13
  192.05911 37.0 37
  215.06546 6.0 6
  221.06961 8.0 8
  233.06213 33.0 33
  293.08121 14.0 14
  391.2471 6.0 6
  391.27069 17.0 17
  391.28531 9.0 9
  391.30121 7.0 7
  391.32013 7.0 7
  392.29272 8.0 8
  405.32904 6.0 6
  457.36267 17.0 17
  460.33865 7.0 7
  475.38766 78.0 78
  476.37701 17.0 17
//